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/Student-ceafe5b0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Student-ceafe5b0/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/Student-ceafe5b0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Student-ceafe5b0/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/Student-ceafe5b0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Student-ceafe5b0/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/Student-ceafe5b0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Student-ceafe5b0/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/Student-ceafe5b0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Student-ceafe5b0/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/Student-ceafe5b0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Student-ceafe5b0/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/Student-ceafe5b0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Student-ceafe5b0/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/Student-ceafe5b0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Student-ceafe5b0/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/Student-ceafe5b0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Student-ceafe5b0/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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/Student-ceafe5b0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Student-ceafe5b0/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU 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 33 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: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((.(((((.((((.....)))).))))).))._ nucl1: 13, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 12, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 11, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 10, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 5, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 4, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 2, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 1, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 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: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. 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: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. 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: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_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: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. 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: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 226.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 226.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 351.983 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -253.337517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.337517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.098566 (E_RNA) where: Base-Base interactions energy: -165.370 where: short stacking energy: -67.786 Base-Backbone interact. energy: -0.045 local terms energy: -94.683791 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -300.009430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.009430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.571029 (E_RNA) where: Base-Base interactions energy: -203.200 where: short stacking energy: -78.112 Base-Backbone interact. energy: -0.063 local terms energy: -99.307943 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -273.617739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.617739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.401845 (E_RNA) where: Base-Base interactions energy: -196.806 where: short stacking energy: -86.393 Base-Backbone interact. energy: -0.906 local terms energy: -89.689925 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -10.688 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 13.784 (S_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: -233.995721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.995721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.043098 (E_RNA) where: Base-Base interactions energy: -144.996 where: short stacking energy: -65.864 Base-Backbone interact. energy: -0.177 local terms energy: -93.869468 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -257.631203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.631203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.854084 (E_RNA) where: Base-Base interactions energy: -168.567 where: short stacking energy: -64.733 Base-Backbone interact. energy: -0.193 local terms energy: -92.093266 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -294.056637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.056637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.539661 (E_RNA) where: Base-Base interactions energy: -201.223 where: short stacking energy: -78.624 Base-Backbone interact. energy: 0.518 local terms energy: -94.834497 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -237.795017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.795017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.003710 (E_RNA) where: Base-Base interactions energy: -148.909 where: short stacking energy: -63.396 Base-Backbone interact. energy: 1.563 local terms energy: -98.657895 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 8.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -210.457254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.457254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.308978 (E_RNA) where: Base-Base interactions energy: -138.788 where: short stacking energy: -56.090 Base-Backbone interact. energy: -0.077 local terms energy: -78.444333 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -4.430 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -229.684334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.684334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.214096 (E_RNA) where: Base-Base interactions energy: -154.159 where: short stacking energy: -68.187 Base-Backbone interact. energy: -0.176 local terms energy: -87.878967 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -12.378 Dist. restrs. and SS energy: 12.530 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -198.958168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.958168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.481045 (E_RNA) where: Base-Base interactions energy: -136.911 where: short stacking energy: -62.360 Base-Backbone interact. energy: -0.270 local terms energy: -66.300225 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -9.702 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -11.220 Dist. restrs. and SS energy: 4.523 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -252.734399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.734399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.734629 (E_RNA) where: Base-Base interactions energy: -154.773 where: short stacking energy: -71.591 Base-Backbone interact. energy: -0.172 local terms energy: -102.789137 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -294.609787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.609787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.493457 (E_RNA) where: Base-Base interactions energy: -198.675 where: short stacking energy: -91.614 Base-Backbone interact. energy: -0.058 local terms energy: -109.760494 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 13.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -304.922931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.922931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.714423 (E_RNA) where: Base-Base interactions energy: -211.333 where: short stacking energy: -68.918 Base-Backbone interact. energy: 0.115 local terms energy: -95.495695 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -14.338 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -272.186576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.186576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.109229 (E_RNA) where: Base-Base interactions energy: -187.308 where: short stacking energy: -70.325 Base-Backbone interact. energy: -1.017 local terms energy: -87.784796 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -11.124 Dist. restrs. and SS energy: 3.923 (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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -257.478700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.478700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.566781 (E_RNA) where: Base-Base interactions energy: -169.279 where: short stacking energy: -67.372 Base-Backbone interact. energy: -0.195 local terms energy: -95.093104 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -348.713196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.713196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.877708 (E_RNA) where: Base-Base interactions energy: -235.900 where: short stacking energy: -101.453 Base-Backbone interact. energy: -0.116 local terms energy: -112.861714 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -312.755670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.755670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.339301 (E_RNA) where: Base-Base interactions energy: -212.562 where: short stacking energy: -89.881 Base-Backbone interact. energy: -0.566 local terms energy: -104.210756 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 4.584 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -301.390147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.390147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.804051 (E_RNA) where: Base-Base interactions energy: -221.390 where: short stacking energy: -99.409 Base-Backbone interact. energy: 0.251 local terms energy: -95.665434 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 15.414 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -226.669921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.669921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.458999 (E_RNA) where: Base-Base interactions energy: -141.078 where: short stacking energy: -59.650 Base-Backbone interact. energy: -0.965 local terms energy: -90.416455 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -314.413951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.413951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.614835 (E_RNA) where: Base-Base interactions energy: -211.995 where: short stacking energy: -89.392 Base-Backbone interact. energy: -0.547 local terms energy: -102.072527 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -28.375 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: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -305.714262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.714262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.681251 (E_RNA) where: Base-Base interactions energy: -209.058 where: short stacking energy: -86.217 Base-Backbone interact. energy: -0.048 local terms energy: -108.576142 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 11.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -266.258698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.258698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.473311 (E_RNA) where: Base-Base interactions energy: -169.824 where: short stacking energy: -78.291 Base-Backbone interact. energy: 1.142 local terms energy: -102.790715 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -284.475951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.475951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.078610 (E_RNA) where: Base-Base interactions energy: -195.704 where: short stacking energy: -78.609 Base-Backbone interact. energy: -0.298 local terms energy: -92.077191 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 3.603 (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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -310.483222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.483222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.638520 (E_RNA) where: Base-Base interactions energy: -222.170 where: short stacking energy: -81.260 Base-Backbone interact. energy: -0.322 local terms energy: -91.146878 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -11.621 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -360.547635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.547635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.553217 (E_RNA) where: Base-Base interactions energy: -256.457 where: short stacking energy: -109.664 Base-Backbone interact. energy: -0.015 local terms energy: -104.080494 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -255.590626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.590626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.693741 (E_RNA) where: Base-Base interactions energy: -177.106 where: short stacking energy: -73.056 Base-Backbone interact. energy: -0.020 local terms energy: -81.567957 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 3.103 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -314.036569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.036569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.367543 (E_RNA) where: Base-Base interactions energy: -222.081 where: short stacking energy: -92.750 Base-Backbone interact. energy: -0.005 local terms energy: -107.281379 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -30.032 Dist. restrs. and SS energy: 15.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -341.266441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.266441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.555929 (E_RNA) where: Base-Base interactions energy: -228.253 where: short stacking energy: -95.434 Base-Backbone interact. energy: -0.017 local terms energy: -113.285477 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -33.662 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -315.775839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.775839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.884310 (E_RNA) where: Base-Base interactions energy: -221.935 where: short stacking energy: -89.285 Base-Backbone interact. energy: -0.135 local terms energy: -93.814101 where: bonds (distance) C4'-P energy: -9.661 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -247.010344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.010344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.667450 (E_RNA) where: Base-Base interactions energy: -160.935 where: short stacking energy: -79.181 Base-Backbone interact. energy: -0.144 local terms energy: -90.588593 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 4.657 (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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -317.171160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.171160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.986839 (E_RNA) where: Base-Base interactions energy: -218.346 where: short stacking energy: -96.606 Base-Backbone interact. energy: -0.876 local terms energy: -108.764823 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 10.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -299.602837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.602837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.126653 (E_RNA) where: Base-Base interactions energy: -197.559 where: short stacking energy: -70.473 Base-Backbone interact. energy: -0.466 local terms energy: -107.101610 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -260.989085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.989085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.422208 (E_RNA) where: Base-Base interactions energy: -165.064 where: short stacking energy: -78.765 Base-Backbone interact. energy: 0.525 local terms energy: -103.882638 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -20.889 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -368.145218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.145218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.319816 (E_RNA) where: Base-Base interactions energy: -246.309 where: short stacking energy: -107.256 Base-Backbone interact. energy: -0.364 local terms energy: -121.646788 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -36.255 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: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -326.435660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.435660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.111988 (E_RNA) where: Base-Base interactions energy: -229.995 where: short stacking energy: -91.694 Base-Backbone interact. energy: -0.026 local terms energy: -100.091330 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -24.187 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -308.682003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.682003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.169865 (E_RNA) where: Base-Base interactions energy: -213.731 where: short stacking energy: -85.984 Base-Backbone interact. energy: -0.097 local terms energy: -109.342078 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 14.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -251.004181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.004181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.000033 (E_RNA) where: Base-Base interactions energy: -169.868 where: short stacking energy: -69.166 Base-Backbone interact. energy: -0.036 local terms energy: -85.095664 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -16.098 Dist. restrs. and SS energy: 3.996 (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: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -347.959564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.959564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.128476 (E_RNA) where: Base-Base interactions energy: -247.464 where: short stacking energy: -105.821 Base-Backbone interact. energy: -0.083 local terms energy: -100.581435 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -334.579441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.579441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.160546 (E_RNA) where: Base-Base interactions energy: -228.041 where: short stacking energy: -98.874 Base-Backbone interact. energy: -0.012 local terms energy: -107.108146 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -30.870 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -257.464658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.464658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.770028 (E_RNA) where: Base-Base interactions energy: -176.565 where: short stacking energy: -73.477 Base-Backbone interact. energy: -0.342 local terms energy: -83.862429 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 3.305 (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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -328.378082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.378082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.234984 (E_RNA) where: Base-Base interactions energy: -226.599 where: short stacking energy: -102.907 Base-Backbone interact. energy: -0.074 local terms energy: -114.562141 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 12.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -291.744971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.744971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.326438 (E_RNA) where: Base-Base interactions energy: -194.853 where: short stacking energy: -76.993 Base-Backbone interact. energy: -0.041 local terms energy: -103.432015 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -380.515614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.515614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.589563 (E_RNA) where: Base-Base interactions energy: -260.921 where: short stacking energy: -116.139 Base-Backbone interact. energy: 1.427 local terms energy: -121.095850 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -257.814623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.814623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.752451 (E_RNA) where: Base-Base interactions energy: -166.081 where: short stacking energy: -75.569 Base-Backbone interact. energy: -0.008 local terms energy: -94.663689 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -363.080307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.080307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.410590 (E_RNA) where: Base-Base interactions energy: -249.809 where: short stacking energy: -111.639 Base-Backbone interact. energy: -0.016 local terms energy: -113.585228 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -313.645883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.645883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.269136 (E_RNA) where: Base-Base interactions energy: -218.986 where: short stacking energy: -94.158 Base-Backbone interact. energy: -0.008 local terms energy: -111.275542 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 16.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -357.050698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.050698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.417970 (E_RNA) where: Base-Base interactions energy: -244.642 where: short stacking energy: -114.180 Base-Backbone interact. energy: -0.119 local terms energy: -112.657635 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -30.944 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: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -299.247695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.247695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.696257 (E_RNA) where: Base-Base interactions energy: -207.576 where: short stacking energy: -85.142 Base-Backbone interact. energy: -0.234 local terms energy: -91.885596 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -22.978 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: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -350.130555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.130555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.484315 (E_RNA) where: Base-Base interactions energy: -249.760 where: short stacking energy: -102.468 Base-Backbone interact. energy: 2.294 local terms energy: -103.018703 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -317.204027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.204027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.526012 (E_RNA) where: Base-Base interactions energy: -215.673 where: short stacking energy: -91.347 Base-Backbone interact. energy: -0.005 local terms energy: -101.847744 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -334.947851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.947851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.746878 (E_RNA) where: Base-Base interactions energy: -234.150 where: short stacking energy: -100.680 Base-Backbone interact. energy: -0.265 local terms energy: -113.332503 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 12.799 (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: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -387.075239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.075239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.190150 (E_RNA) where: Base-Base interactions energy: -267.277 where: short stacking energy: -114.164 Base-Backbone interact. energy: 0.116 local terms energy: -120.029321 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -290.662765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.662765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.946859 (E_RNA) where: Base-Base interactions energy: -194.961 where: short stacking energy: -76.483 Base-Backbone interact. energy: -0.041 local terms energy: -101.945188 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -375.664159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.664159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.743290 (E_RNA) where: Base-Base interactions energy: -257.737 where: short stacking energy: -108.456 Base-Backbone interact. energy: -0.973 local terms energy: -117.033125 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -262.270404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.270404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.924518 (E_RNA) where: Base-Base interactions energy: -160.932 where: short stacking energy: -76.739 Base-Backbone interact. energy: -0.035 local terms energy: -103.957501 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -356.919714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.919714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.485554 (E_RNA) where: Base-Base interactions energy: -243.286 where: short stacking energy: -116.248 Base-Backbone interact. energy: -3.535 local terms energy: -110.665144 where: bonds (distance) C4'-P energy: -9.938 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -34.269 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: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -318.456678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.456678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.650709 (E_RNA) where: Base-Base interactions energy: -225.097 where: short stacking energy: -95.179 Base-Backbone interact. energy: -0.472 local terms energy: -108.081322 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 15.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -337.280736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.280736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.619587 (E_RNA) where: Base-Base interactions energy: -237.441 where: short stacking energy: -96.741 Base-Backbone interact. energy: -0.013 local terms energy: -100.165919 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -26.815 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: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -334.508983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.508983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.609347 (E_RNA) where: Base-Base interactions energy: -229.236 where: short stacking energy: -102.218 Base-Backbone interact. energy: -0.057 local terms energy: -105.316558 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -327.535745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.535745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.790986 (E_RNA) where: Base-Base interactions energy: -223.535 where: short stacking energy: -93.148 Base-Backbone interact. energy: -0.197 local terms energy: -104.059277 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -29.546 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: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -381.134078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.134078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.377412 (E_RNA) where: Base-Base interactions energy: -266.634 where: short stacking energy: -112.274 Base-Backbone interact. energy: -0.438 local terms energy: -114.304869 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -326.935874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.935874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.363563 (E_RNA) where: Base-Base interactions energy: -227.994 where: short stacking energy: -87.868 Base-Backbone interact. energy: -0.593 local terms energy: -111.776822 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 13.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -382.140877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.140877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.884482 (E_RNA) where: Base-Base interactions energy: -262.227 where: short stacking energy: -117.095 Base-Backbone interact. energy: -2.165 local terms energy: -118.492556 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -38.783 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: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -315.785350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.785350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.191089 (E_RNA) where: Base-Base interactions energy: -219.865 where: short stacking energy: -81.548 Base-Backbone interact. energy: -0.012 local terms energy: -97.314487 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -384.812062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.812062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.944718 (E_RNA) where: Base-Base interactions energy: -267.569 where: short stacking energy: -115.215 Base-Backbone interact. energy: -1.078 local terms energy: -116.297478 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -265.248889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.248889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.385429 (E_RNA) where: Base-Base interactions energy: -162.107 where: short stacking energy: -76.563 Base-Backbone interact. energy: -0.461 local terms energy: -106.817294 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -347.659582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.659582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.870812 (E_RNA) where: Base-Base interactions energy: -250.290 where: short stacking energy: -110.021 Base-Backbone interact. energy: 1.627 local terms energy: -99.208322 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -305.118325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.118325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.898087 (E_RNA) where: Base-Base interactions energy: -219.142 where: short stacking energy: -93.898 Base-Backbone interact. energy: -0.277 local terms energy: -101.479098 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 15.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -331.852825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.852825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.130348 (E_RNA) where: Base-Base interactions energy: -234.790 where: short stacking energy: -106.838 Base-Backbone interact. energy: -0.569 local terms energy: -96.771959 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -330.729619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.729619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.452287 (E_RNA) where: Base-Base interactions energy: -238.958 where: short stacking energy: -101.017 Base-Backbone interact. energy: -0.049 local terms energy: -92.446014 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -26.428 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: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -381.116907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.116907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.199042 (E_RNA) where: Base-Base interactions energy: -256.247 where: short stacking energy: -110.164 Base-Backbone interact. energy: -1.101 local terms energy: -123.850405 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -394.974835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.974835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.974835 (E_RNA) where: Base-Base interactions energy: -264.526 where: short stacking energy: -116.709 Base-Backbone interact. energy: -0.135 local terms energy: -130.314365 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -342.667186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.667186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.759334 (E_RNA) where: Base-Base interactions energy: -238.888 where: short stacking energy: -99.993 Base-Backbone interact. energy: -0.217 local terms energy: -118.655000 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 15.092 (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: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -364.644733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.644733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.776430 (E_RNA) where: Base-Base interactions energy: -255.565 where: short stacking energy: -114.351 Base-Backbone interact. energy: -0.843 local terms energy: -108.368918 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -282.065568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.065568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.565512 (E_RNA) where: Base-Base interactions energy: -196.648 where: short stacking energy: -75.831 Base-Backbone interact. energy: -0.404 local terms energy: -88.513359 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -353.178293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.178293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.729499 (E_RNA) where: Base-Base interactions energy: -238.490 where: short stacking energy: -107.945 Base-Backbone interact. energy: -0.252 local terms energy: -114.987344 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -252.352690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.352690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.794635 (E_RNA) where: Base-Base interactions energy: -168.648 where: short stacking energy: -70.123 Base-Backbone interact. energy: -1.029 local terms energy: -87.117631 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -20.606 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: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -297.380300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.380300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.546943 (E_RNA) where: Base-Base interactions energy: -208.685 where: short stacking energy: -82.215 Base-Backbone interact. energy: -0.577 local terms energy: -103.284967 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 15.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -335.993360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.993360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.472683 (E_RNA) where: Base-Base interactions energy: -229.130 where: short stacking energy: -100.287 Base-Backbone interact. energy: -0.129 local terms energy: -107.213505 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -34.327 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: 9 Temperature: 1.350000 Total energy: -331.486619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.486619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.701189 (E_RNA) where: Base-Base interactions energy: -224.014 where: short stacking energy: -95.831 Base-Backbone interact. energy: -0.081 local terms energy: -107.606642 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -392.716080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.716080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.742678 (E_RNA) where: Base-Base interactions energy: -271.668 where: short stacking energy: -117.566 Base-Backbone interact. energy: -0.729 local terms energy: -120.345428 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -392.648730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.648730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.782542 (E_RNA) where: Base-Base interactions energy: -262.429 where: short stacking energy: -118.683 Base-Backbone interact. energy: -0.006 local terms energy: -130.347640 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -374.843477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.843477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.924819 (E_RNA) where: Base-Base interactions energy: -258.568 where: short stacking energy: -112.498 Base-Backbone interact. energy: -0.236 local terms energy: -116.121281 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -326.804243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.804243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.184747 (E_RNA) where: Base-Base interactions energy: -222.522 where: short stacking energy: -96.389 Base-Backbone interact. energy: -0.587 local terms energy: -118.075976 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 14.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -366.382889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.382889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.695529 (E_RNA) where: Base-Base interactions energy: -264.622 where: short stacking energy: -121.429 Base-Backbone interact. energy: -0.222 local terms energy: -101.851417 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -289.553902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.553902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.366920 (E_RNA) where: Base-Base interactions energy: -198.587 where: short stacking energy: -81.930 Base-Backbone interact. energy: 0.444 local terms energy: -94.223761 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -312.999287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.999287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.367377 (E_RNA) where: Base-Base interactions energy: -221.954 where: short stacking energy: -96.268 Base-Backbone interact. energy: -0.173 local terms energy: -105.240583 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -30.614 Dist. restrs. and SS energy: 14.368 (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: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -276.320771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.320771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.037800 (E_RNA) where: Base-Base interactions energy: -191.674 where: short stacking energy: -85.351 Base-Backbone interact. energy: -0.253 local terms energy: -86.110648 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -342.363959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.363959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.648275 (E_RNA) where: Base-Base interactions energy: -235.541 where: short stacking energy: -101.637 Base-Backbone interact. energy: -0.004 local terms energy: -107.103314 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -32.718 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: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -308.220559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.220559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.635849 (E_RNA) where: Base-Base interactions energy: -208.684 where: short stacking energy: -91.210 Base-Backbone interact. energy: -0.814 local terms energy: -99.137807 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -391.532126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.532126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.701093 (E_RNA) where: Base-Base interactions energy: -268.004 where: short stacking energy: -113.787 Base-Backbone interact. energy: -0.791 local terms energy: -122.906016 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -35.401 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: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -396.009911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.009911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.105382 (E_RNA) where: Base-Base interactions energy: -263.599 where: short stacking energy: -123.307 Base-Backbone interact. energy: -0.063 local terms energy: -132.443478 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -378.518498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.518498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.683076 (E_RNA) where: Base-Base interactions energy: -255.845 where: short stacking energy: -115.794 Base-Backbone interact. energy: -0.008 local terms energy: -122.829729 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -377.709213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.709213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.120902 (E_RNA) where: Base-Base interactions energy: -262.881 where: short stacking energy: -120.597 Base-Backbone interact. energy: -0.043 local terms energy: -115.196776 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -37.444 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: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -320.299561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.299561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.698352 (E_RNA) where: Base-Base interactions energy: -224.010 where: short stacking energy: -91.576 Base-Backbone interact. energy: 1.760 local terms energy: -114.448364 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 16.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -307.973678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.973678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.186006 (E_RNA) where: Base-Base interactions energy: -224.173 where: short stacking energy: -89.659 Base-Backbone interact. energy: -0.006 local terms energy: -99.006899 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 15.212 (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: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -280.188578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.188578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.856456 (E_RNA) where: Base-Base interactions energy: -193.443 where: short stacking energy: -76.972 Base-Backbone interact. energy: -0.231 local terms energy: -90.182545 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -339.701381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.701381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.934750 (E_RNA) where: Base-Base interactions energy: -236.672 where: short stacking energy: -113.986 Base-Backbone interact. energy: -0.012 local terms energy: -103.250592 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -31.075 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -298.793473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.793473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.196669 (E_RNA) where: Base-Base interactions energy: -198.108 where: short stacking energy: -75.408 Base-Backbone interact. energy: -0.172 local terms energy: -102.916723 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -328.577467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.577467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.760982 (E_RNA) where: Base-Base interactions energy: -231.163 where: short stacking energy: -99.480 Base-Backbone interact. energy: -0.722 local terms energy: -96.876342 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -391.614202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.614202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.908746 (E_RNA) where: Base-Base interactions energy: -270.700 where: short stacking energy: -115.787 Base-Backbone interact. energy: -0.003 local terms energy: -121.205096 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -398.897081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.897081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.016790 (E_RNA) where: Base-Base interactions energy: -268.301 where: short stacking energy: -120.810 Base-Backbone interact. energy: -1.610 local terms energy: -129.105926 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -378.100348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.100348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.187601 (E_RNA) where: Base-Base interactions energy: -267.698 where: short stacking energy: -117.695 Base-Backbone interact. energy: -0.017 local terms energy: -110.472590 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -36.286 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: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -375.764436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.764436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.043165 (E_RNA) where: Base-Base interactions energy: -255.193 where: short stacking energy: -118.111 Base-Backbone interact. energy: -0.634 local terms energy: -120.216221 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -37.215 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: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -320.774508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.774508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.290385 (E_RNA) where: Base-Base interactions energy: -225.232 where: short stacking energy: -88.194 Base-Backbone interact. energy: -0.184 local terms energy: -110.873979 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: 15.516 (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: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -328.164473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.164473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.966798 (E_RNA) where: Base-Base interactions energy: -232.199 where: short stacking energy: -84.870 Base-Backbone interact. energy: -0.088 local terms energy: -111.680057 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 15.802 (S_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: -341.360372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.360372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.997118 (E_RNA) where: Base-Base interactions energy: -231.885 where: short stacking energy: -97.673 Base-Backbone interact. energy: -0.070 local terms energy: -110.042797 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -29.156 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: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -268.422600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.422600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.304735 (E_RNA) where: Base-Base interactions energy: -177.481 where: short stacking energy: -76.334 Base-Backbone interact. energy: -0.229 local terms energy: -91.594845 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -22.618 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: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -327.572490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.572490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.848328 (E_RNA) where: Base-Base interactions energy: -221.800 where: short stacking energy: -93.815 Base-Backbone interact. energy: -0.162 local terms energy: -105.885938 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -327.841287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.841287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.912358 (E_RNA) where: Base-Base interactions energy: -226.743 where: short stacking energy: -95.477 Base-Backbone interact. energy: -0.114 local terms energy: -101.054958 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -389.549716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.549716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.602087 (E_RNA) where: Base-Base interactions energy: -264.089 where: short stacking energy: -127.379 Base-Backbone interact. energy: -0.203 local terms energy: -125.309914 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -381.021479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.021479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.363470 (E_RNA) where: Base-Base interactions energy: -263.629 where: short stacking energy: -121.206 Base-Backbone interact. energy: -0.004 local terms energy: -117.731245 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -379.077081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.077081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.212911 (E_RNA) where: Base-Base interactions energy: -254.812 where: short stacking energy: -115.197 Base-Backbone interact. energy: -0.007 local terms energy: -124.394358 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -39.254 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: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -370.072200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.072200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.147011 (E_RNA) where: Base-Base interactions energy: -251.532 where: short stacking energy: -117.556 Base-Backbone interact. energy: -0.828 local terms energy: -117.786527 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -310.047439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.047439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.571570 (E_RNA) where: Base-Base interactions energy: -236.361 where: short stacking energy: -100.971 Base-Backbone interact. energy: -0.892 local terms energy: -87.319220 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 14.524 (S_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: -356.832713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.832713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.403811 (E_RNA) where: Base-Base interactions energy: -241.865 where: short stacking energy: -104.290 Base-Backbone interact. energy: -0.106 local terms energy: -115.433061 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -31.278 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: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -295.955819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.955819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.429807 (E_RNA) where: Base-Base interactions energy: -200.307 where: short stacking energy: -88.853 Base-Backbone interact. energy: -0.336 local terms energy: -111.785838 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 16.474 (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: 13 Temperature: 1.250000 Total energy: -332.733431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.733431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.147963 (E_RNA) where: Base-Base interactions energy: -228.548 where: short stacking energy: -103.280 Base-Backbone interact. energy: -0.005 local terms energy: -104.594842 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -35.234 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: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -271.242637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.242637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.025194 (E_RNA) where: Base-Base interactions energy: -181.062 where: short stacking energy: -72.652 Base-Backbone interact. energy: -0.195 local terms energy: -95.767714 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 5.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -325.180416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.180416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.756997 (E_RNA) where: Base-Base interactions energy: -219.414 where: short stacking energy: -91.087 Base-Backbone interact. energy: -0.037 local terms energy: -106.306021 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -29.030 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: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -385.866210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.866210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.925161 (E_RNA) where: Base-Base interactions energy: -263.556 where: short stacking energy: -115.525 Base-Backbone interact. energy: -0.434 local terms energy: -121.935884 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -389.675965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.675965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.822876 (E_RNA) where: Base-Base interactions energy: -262.950 where: short stacking energy: -122.318 Base-Backbone interact. energy: -0.104 local terms energy: -126.768920 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -382.738040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.738040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.998425 (E_RNA) where: Base-Base interactions energy: -264.394 where: short stacking energy: -129.909 Base-Backbone interact. energy: -0.006 local terms energy: -118.598152 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -374.766672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.766672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.849787 (E_RNA) where: Base-Base interactions energy: -261.387 where: short stacking energy: -121.915 Base-Backbone interact. energy: -0.309 local terms energy: -113.154106 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -342.495105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.495105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.746196 (E_RNA) where: Base-Base interactions energy: -234.253 where: short stacking energy: -99.454 Base-Backbone interact. energy: -0.111 local terms energy: -108.381607 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -27.208 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: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -319.339931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.339931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.930614 (E_RNA) where: Base-Base interactions energy: -224.467 where: short stacking energy: -84.422 Base-Backbone interact. energy: -0.054 local terms energy: -109.408988 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 14.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -347.617288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.617288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.866176 (E_RNA) where: Base-Base interactions energy: -236.068 where: short stacking energy: -99.316 Base-Backbone interact. energy: -0.379 local terms energy: -111.418963 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -30.080 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: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -291.701856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.701856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.238004 (E_RNA) where: Base-Base interactions energy: -212.668 where: short stacking energy: -84.442 Base-Backbone interact. energy: -0.566 local terms energy: -92.003280 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 13.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -325.954540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.954540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.475137 (E_RNA) where: Base-Base interactions energy: -228.971 where: short stacking energy: -101.954 Base-Backbone interact. energy: -0.346 local terms energy: -97.157752 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -28.271 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: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -287.564004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.564004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.661314 (E_RNA) where: Base-Base interactions energy: -197.906 where: short stacking energy: -80.363 Base-Backbone interact. energy: -0.331 local terms energy: -89.424309 where: bonds (distance) C4'-P energy: -8.525 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -387.659343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.659343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.963178 (E_RNA) where: Base-Base interactions energy: -263.860 where: short stacking energy: -114.988 Base-Backbone interact. energy: -4.049 local terms energy: -120.053322 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -36.973 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: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -378.979822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.979822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.100908 (E_RNA) where: Base-Base interactions energy: -257.951 where: short stacking energy: -121.178 Base-Backbone interact. energy: -1.966 local terms energy: -119.183593 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -366.807667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.807667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.183397 (E_RNA) where: Base-Base interactions energy: -244.512 where: short stacking energy: -102.806 Base-Backbone interact. energy: -0.843 local terms energy: -121.828649 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -31.908 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: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -365.755955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.755955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.916572 (E_RNA) where: Base-Base interactions energy: -251.366 where: short stacking energy: -109.512 Base-Backbone interact. energy: -0.431 local terms energy: -114.118967 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -338.796984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.796984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.262766 (E_RNA) where: Base-Base interactions energy: -234.925 where: short stacking energy: -100.108 Base-Backbone interact. energy: 0.041 local terms energy: -104.377917 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -344.778913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.778913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.005180 (E_RNA) where: Base-Base interactions energy: -235.785 where: short stacking energy: -104.399 Base-Backbone interact. energy: -0.006 local terms energy: -109.214086 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -312.119906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.119906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.113119 (E_RNA) where: Base-Base interactions energy: -233.125 where: short stacking energy: -90.914 Base-Backbone interact. energy: -0.009 local terms energy: -93.979161 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 14.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -345.303134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.303134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.826188 (E_RNA) where: Base-Base interactions energy: -235.298 where: short stacking energy: -110.179 Base-Backbone interact. energy: -0.145 local terms energy: -110.384113 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -30.326 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: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -282.714339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.714339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.148306 (E_RNA) where: Base-Base interactions energy: -199.347 where: short stacking energy: -78.035 Base-Backbone interact. energy: 0.196 local terms energy: -96.997295 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 13.434 (S_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: 15 Temperature: 1.350000 Total energy: -281.555458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.555458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.726463 (E_RNA) where: Base-Base interactions energy: -206.730 where: short stacking energy: -85.952 Base-Backbone interact. energy: -0.980 local terms energy: -74.016813 where: bonds (distance) C4'-P energy: -8.569 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -20.385 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: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -394.166268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.166268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.272324 (E_RNA) where: Base-Base interactions energy: -267.161 where: short stacking energy: -126.051 Base-Backbone interact. energy: -0.812 local terms energy: -126.299134 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -384.168128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.168128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.171234 (E_RNA) where: Base-Base interactions energy: -268.685 where: short stacking energy: -116.829 Base-Backbone interact. energy: -0.256 local terms energy: -115.230666 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -383.741173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.741173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.071118 (E_RNA) where: Base-Base interactions energy: -256.533 where: short stacking energy: -117.845 Base-Backbone interact. energy: -0.088 local terms energy: -127.451007 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -37.884 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: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -378.669381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.669381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.818840 (E_RNA) where: Base-Base interactions energy: -261.499 where: short stacking energy: -116.359 Base-Backbone interact. energy: -0.005 local terms energy: -117.314165 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -352.119137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.119137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.272709 (E_RNA) where: Base-Base interactions energy: -238.508 where: short stacking energy: -105.554 Base-Backbone interact. energy: -0.002 local terms energy: -113.762619 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -27.458 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: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -345.031855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.031855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.138670 (E_RNA) where: Base-Base interactions energy: -237.367 where: short stacking energy: -100.386 Base-Backbone interact. energy: -0.711 local terms energy: -107.060484 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -350.340032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.340032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.583262 (E_RNA) where: Base-Base interactions energy: -242.967 where: short stacking energy: -108.418 Base-Backbone interact. energy: -0.276 local terms energy: -107.340093 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -296.895715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.895715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.837395 (E_RNA) where: Base-Base interactions energy: -219.005 where: short stacking energy: -86.836 Base-Backbone interact. energy: -0.811 local terms energy: -93.020743 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 15.942 (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: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -279.581426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.581426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.451595 (E_RNA) where: Base-Base interactions energy: -200.569 where: short stacking energy: -73.464 Base-Backbone interact. energy: -0.079 local terms energy: -95.803680 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 16.870 (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: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -274.001442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.001442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.611452 (E_RNA) where: Base-Base interactions energy: -195.878 where: short stacking energy: -82.986 Base-Backbone interact. energy: 0.888 local terms energy: -79.620961 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -21.716 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: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -395.441932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.441932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.665767 (E_RNA) where: Base-Base interactions energy: -274.950 where: short stacking energy: -120.818 Base-Backbone interact. energy: -0.004 local terms energy: -120.711995 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -394.601989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.601989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.639428 (E_RNA) where: Base-Base interactions energy: -269.587 where: short stacking energy: -119.338 Base-Backbone interact. energy: 0.479 local terms energy: -125.531461 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -370.442522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.442522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.593803 (E_RNA) where: Base-Base interactions energy: -257.387 where: short stacking energy: -117.723 Base-Backbone interact. energy: -0.024 local terms energy: -113.182234 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -368.515158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.515158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.536567 (E_RNA) where: Base-Base interactions energy: -249.869 where: short stacking energy: -112.438 Base-Backbone interact. energy: -0.211 local terms energy: -118.456465 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -361.075004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.075004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.262678 (E_RNA) where: Base-Base interactions energy: -249.987 where: short stacking energy: -109.442 Base-Backbone interact. energy: -0.245 local terms energy: -111.030830 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -344.795333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.795333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.104346 (E_RNA) where: Base-Base interactions energy: -236.934 where: short stacking energy: -94.591 Base-Backbone interact. energy: -0.246 local terms energy: -107.924637 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -344.500942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.500942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.109900 (E_RNA) where: Base-Base interactions energy: -232.849 where: short stacking energy: -98.797 Base-Backbone interact. energy: -0.307 local terms energy: -111.954715 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -29.175 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: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -305.260158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.260158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.380690 (E_RNA) where: Base-Base interactions energy: -215.798 where: short stacking energy: -87.298 Base-Backbone interact. energy: -0.011 local terms energy: -104.571988 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -28.750 Dist. restrs. and SS energy: 15.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -300.097374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.097374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.954713 (E_RNA) where: Base-Base interactions energy: -219.055 where: short stacking energy: -86.803 Base-Backbone interact. energy: -0.099 local terms energy: -95.800035 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 14.857 (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: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -300.099892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.099892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.532226 (E_RNA) where: Base-Base interactions energy: -203.794 where: short stacking energy: -83.336 Base-Backbone interact. energy: -0.166 local terms energy: -96.573036 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -25.791 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: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -388.056563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.056563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.245953 (E_RNA) where: Base-Base interactions energy: -260.542 where: short stacking energy: -118.902 Base-Backbone interact. energy: -0.618 local terms energy: -127.086478 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -379.470131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.470131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.477532 (E_RNA) where: Base-Base interactions energy: -265.671 where: short stacking energy: -121.799 Base-Backbone interact. energy: -0.572 local terms energy: -113.234220 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -379.573026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.573026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.852983 (E_RNA) where: Base-Base interactions energy: -258.516 where: short stacking energy: -108.078 Base-Backbone interact. energy: -0.092 local terms energy: -121.245648 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -366.207232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.207232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.335497 (E_RNA) where: Base-Base interactions energy: -262.435 where: short stacking energy: -102.366 Base-Backbone interact. energy: -0.925 local terms energy: -102.975752 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -355.683730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.683730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.891895 (E_RNA) where: Base-Base interactions energy: -241.337 where: short stacking energy: -95.647 Base-Backbone interact. energy: -0.010 local terms energy: -114.544858 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -349.675704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.675704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.763181 (E_RNA) where: Base-Base interactions energy: -242.943 where: short stacking energy: -114.551 Base-Backbone interact. energy: -0.005 local terms energy: -106.815084 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -331.354254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.354254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.159097 (E_RNA) where: Base-Base interactions energy: -211.117 where: short stacking energy: -92.571 Base-Backbone interact. energy: -0.003 local terms energy: -121.039471 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -30.072 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: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -287.525103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.525103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.974040 (E_RNA) where: Base-Base interactions energy: -211.864 where: short stacking energy: -84.618 Base-Backbone interact. energy: 0.260 local terms energy: -90.370426 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 14.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -267.468815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.468815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.342072 (E_RNA) where: Base-Base interactions energy: -188.347 where: short stacking energy: -81.555 Base-Backbone interact. energy: -0.596 local terms energy: -91.399331 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 12.873 (S_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: 18 Temperature: 1.350000 Total energy: -324.861430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.861430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.189905 (E_RNA) where: Base-Base interactions energy: -228.545 where: short stacking energy: -100.691 Base-Backbone interact. energy: -0.284 local terms energy: -96.360526 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -33.251 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: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -396.675251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.675251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.737559 (E_RNA) where: Base-Base interactions energy: -271.684 where: short stacking energy: -126.200 Base-Backbone interact. energy: -0.338 local terms energy: -124.714975 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -36.033 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: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -394.644775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.644775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.957302 (E_RNA) where: Base-Base interactions energy: -267.264 where: short stacking energy: -123.255 Base-Backbone interact. energy: -0.003 local terms energy: -127.690093 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -34.800 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: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -373.060002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.060002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.060002 (E_RNA) where: Base-Base interactions energy: -260.994 where: short stacking energy: -112.261 Base-Backbone interact. energy: -0.624 local terms energy: -111.442564 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -376.104050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.104050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.299605 (E_RNA) where: Base-Base interactions energy: -262.380 where: short stacking energy: -114.856 Base-Backbone interact. energy: -0.676 local terms energy: -113.243697 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -32.265 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: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -353.632049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.632049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.004217 (E_RNA) where: Base-Base interactions energy: -243.070 where: short stacking energy: -97.950 Base-Backbone interact. energy: -0.094 local terms energy: -110.841114 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -358.927845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.927845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.036632 (E_RNA) where: Base-Base interactions energy: -244.941 where: short stacking energy: -107.684 Base-Backbone interact. energy: -0.151 local terms energy: -113.944992 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -337.895374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.895374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.489961 (E_RNA) where: Base-Base interactions energy: -224.312 where: short stacking energy: -96.797 Base-Backbone interact. energy: 0.124 local terms energy: -114.301758 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -282.145634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.145634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.084851 (E_RNA) where: Base-Base interactions energy: -217.671 where: short stacking energy: -82.121 Base-Backbone interact. energy: 1.850 local terms energy: -81.264078 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 14.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -269.080260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.080260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.655901 (E_RNA) where: Base-Base interactions energy: -190.799 where: short stacking energy: -80.313 Base-Backbone interact. energy: 1.240 local terms energy: -87.096191 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 7.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -322.513075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.513075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.036824 (E_RNA) where: Base-Base interactions energy: -222.937 where: short stacking energy: -92.310 Base-Backbone interact. energy: -0.101 local terms energy: -99.998816 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -391.786816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.786816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.871838 (E_RNA) where: Base-Base interactions energy: -272.851 where: short stacking energy: -122.482 Base-Backbone interact. energy: -0.012 local terms energy: -119.008761 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -387.445246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.445246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.824890 (E_RNA) where: Base-Base interactions energy: -265.492 where: short stacking energy: -114.680 Base-Backbone interact. energy: -0.547 local terms energy: -121.785503 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -388.212144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.212144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.307824 (E_RNA) where: Base-Base interactions energy: -268.763 where: short stacking energy: -119.905 Base-Backbone interact. energy: -0.020 local terms energy: -119.524296 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -36.327 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: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -375.114515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.114515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.363861 (E_RNA) where: Base-Base interactions energy: -257.062 where: short stacking energy: -112.859 Base-Backbone interact. energy: -0.069 local terms energy: -118.232757 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -35.038 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: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -364.512690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.512690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.633662 (E_RNA) where: Base-Base interactions energy: -249.589 where: short stacking energy: -111.822 Base-Backbone interact. energy: -0.103 local terms energy: -114.941327 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -364.931728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.931728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.661086 (E_RNA) where: Base-Base interactions energy: -251.712 where: short stacking energy: -118.631 Base-Backbone interact. energy: -0.151 local terms energy: -113.798387 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -33.273 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: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -357.044653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.044653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.307852 (E_RNA) where: Base-Base interactions energy: -244.335 where: short stacking energy: -105.298 Base-Backbone interact. energy: -0.147 local terms energy: -112.825666 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -291.893637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.893637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.049092 (E_RNA) where: Base-Base interactions energy: -204.554 where: short stacking energy: -85.025 Base-Backbone interact. energy: -0.154 local terms energy: -99.340801 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 12.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -328.281343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.281343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.531065 (E_RNA) where: Base-Base interactions energy: -223.128 where: short stacking energy: -103.897 Base-Backbone interact. energy: -0.063 local terms energy: -105.340622 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -343.687369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.687369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.966236 (E_RNA) where: Base-Base interactions energy: -241.123 where: short stacking energy: -100.697 Base-Backbone interact. energy: -0.007 local terms energy: -102.836181 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -396.115011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.115011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.202937 (E_RNA) where: Base-Base interactions energy: -268.842 where: short stacking energy: -119.109 Base-Backbone interact. energy: -0.002 local terms energy: -127.359820 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -386.336339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.336339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.378943 (E_RNA) where: Base-Base interactions energy: -273.757 where: short stacking energy: -116.255 Base-Backbone interact. energy: 0.132 local terms energy: -112.753994 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -369.511202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.511202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.583617 (E_RNA) where: Base-Base interactions energy: -252.218 where: short stacking energy: -110.359 Base-Backbone interact. energy: -0.003 local terms energy: -117.363260 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -371.744893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.744893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.096427 (E_RNA) where: Base-Base interactions energy: -252.899 where: short stacking energy: -109.680 Base-Backbone interact. energy: -0.670 local terms energy: -118.526933 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -32.928 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: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -348.067885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.067885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.236182 (E_RNA) where: Base-Base interactions energy: -239.091 where: short stacking energy: -102.101 Base-Backbone interact. energy: -0.636 local terms energy: -108.509292 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -349.267503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.267503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.675103 (E_RNA) where: Base-Base interactions energy: -237.983 where: short stacking energy: -109.597 Base-Backbone interact. energy: -0.076 local terms energy: -111.616034 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -34.013 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: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -351.532956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.532956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.858582 (E_RNA) where: Base-Base interactions energy: -234.333 where: short stacking energy: -99.202 Base-Backbone interact. energy: -0.064 local terms energy: -117.461702 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -34.379 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: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -317.791774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.791774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.859990 (E_RNA) where: Base-Base interactions energy: -222.744 where: short stacking energy: -89.595 Base-Backbone interact. energy: -0.152 local terms energy: -95.964245 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -24.410 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: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -284.838010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.838010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.277587 (E_RNA) where: Base-Base interactions energy: -200.683 where: short stacking energy: -83.953 Base-Backbone interact. energy: -0.205 local terms energy: -98.389739 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 14.440 (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: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -331.084332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.084332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.362922 (E_RNA) where: Base-Base interactions energy: -224.336 where: short stacking energy: -96.686 Base-Backbone interact. energy: -0.121 local terms energy: -106.905245 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -386.070192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.070192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.171623 (E_RNA) where: Base-Base interactions energy: -260.547 where: short stacking energy: -121.452 Base-Backbone interact. energy: -0.119 local terms energy: -125.505651 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -381.766583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.766583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.806013 (E_RNA) where: Base-Base interactions energy: -260.926 where: short stacking energy: -105.486 Base-Backbone interact. energy: -0.003 local terms energy: -120.877179 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -382.009265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.009265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.087394 (E_RNA) where: Base-Base interactions energy: -260.338 where: short stacking energy: -111.432 Base-Backbone interact. energy: 0.153 local terms energy: -121.902833 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -367.585801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.585801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.694398 (E_RNA) where: Base-Base interactions energy: -247.220 where: short stacking energy: -115.575 Base-Backbone interact. energy: -0.696 local terms energy: -119.778654 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -366.607660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.607660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.836458 (E_RNA) where: Base-Base interactions energy: -248.526 where: short stacking energy: -110.565 Base-Backbone interact. energy: -0.100 local terms energy: -118.209983 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -349.766305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.766305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.079115 (E_RNA) where: Base-Base interactions energy: -236.314 where: short stacking energy: -102.037 Base-Backbone interact. energy: -0.082 local terms energy: -113.683510 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -30.124 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: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -354.398916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.398916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.764011 (E_RNA) where: Base-Base interactions energy: -241.209 where: short stacking energy: -108.948 Base-Backbone interact. energy: -0.006 local terms energy: -113.549081 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -34.599 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: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -339.034168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.034168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.139689 (E_RNA) where: Base-Base interactions energy: -231.944 where: short stacking energy: -98.769 Base-Backbone interact. energy: -0.682 local terms energy: -106.513505 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -331.200086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.200086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.603140 (E_RNA) where: Base-Base interactions energy: -220.048 where: short stacking energy: -99.426 Base-Backbone interact. energy: -0.057 local terms energy: -111.498964 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -34.926 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: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -269.201459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.201459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.526138 (E_RNA) where: Base-Base interactions energy: -186.994 where: short stacking energy: -69.209 Base-Backbone interact. energy: -0.204 local terms energy: -95.328323 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -21.490 Dist. restrs. and SS energy: 13.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -382.662191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.662191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.724583 (E_RNA) where: Base-Base interactions energy: -257.446 where: short stacking energy: -111.851 Base-Backbone interact. energy: -0.115 local terms energy: -125.162897 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -32.835 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: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -385.020799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.020799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.030178 (E_RNA) where: Base-Base interactions energy: -264.667 where: short stacking energy: -117.333 Base-Backbone interact. energy: -0.707 local terms energy: -119.655572 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -378.425056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.425056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.803443 (E_RNA) where: Base-Base interactions energy: -259.973 where: short stacking energy: -105.967 Base-Backbone interact. energy: -0.001 local terms energy: -118.829134 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -37.411 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: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -365.205934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.205934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.350345 (E_RNA) where: Base-Base interactions energy: -242.476 where: short stacking energy: -115.025 Base-Backbone interact. energy: -0.611 local terms energy: -122.263917 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -352.130889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.130889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.299808 (E_RNA) where: Base-Base interactions energy: -241.965 where: short stacking energy: -107.790 Base-Backbone interact. energy: -0.202 local terms energy: -110.133072 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -346.104410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.104410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.430608 (E_RNA) where: Base-Base interactions energy: -231.639 where: short stacking energy: -103.134 Base-Backbone interact. energy: 0.936 local terms energy: -115.727542 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -31.676 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: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -345.292715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.292715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.456210 (E_RNA) where: Base-Base interactions energy: -238.342 where: short stacking energy: -102.867 Base-Backbone interact. energy: -0.355 local terms energy: -106.758921 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -32.415 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: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -348.463521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.463521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.546852 (E_RNA) where: Base-Base interactions energy: -239.384 where: short stacking energy: -101.934 Base-Backbone interact. energy: -0.350 local terms energy: -108.812500 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -330.039814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.039814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.299099 (E_RNA) where: Base-Base interactions energy: -228.648 where: short stacking energy: -101.509 Base-Backbone interact. energy: 0.546 local terms energy: -102.196701 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -256.971852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.971852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.527785 (E_RNA) where: Base-Base interactions energy: -182.576 where: short stacking energy: -66.129 Base-Backbone interact. energy: -0.110 local terms energy: -88.841832 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -16.473 Dist. restrs. and SS energy: 14.556 (S_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: 24 Temperature: 0.900000 Total energy: -385.965246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.965246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.068577 (E_RNA) where: Base-Base interactions energy: -269.289 where: short stacking energy: -116.376 Base-Backbone interact. energy: -0.006 local terms energy: -116.773630 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -34.699 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: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -378.893990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.893990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.275452 (E_RNA) where: Base-Base interactions energy: -254.543 where: short stacking energy: -116.848 Base-Backbone interact. energy: -0.137 local terms energy: -124.596024 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -362.529823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.529823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.734384 (E_RNA) where: Base-Base interactions energy: -250.139 where: short stacking energy: -113.633 Base-Backbone interact. energy: -0.067 local terms energy: -112.528684 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -29.454 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: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -372.052073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.052073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.506744 (E_RNA) where: Base-Base interactions energy: -254.706 where: short stacking energy: -111.283 Base-Backbone interact. energy: -0.001 local terms energy: -117.799993 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -36.072 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: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -375.673848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.673848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.855455 (E_RNA) where: Base-Base interactions energy: -253.847 where: short stacking energy: -107.936 Base-Backbone interact. energy: -0.008 local terms energy: -121.999981 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -36.016 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: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -353.293385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.293385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.643174 (E_RNA) where: Base-Base interactions energy: -230.741 where: short stacking energy: -102.527 Base-Backbone interact. energy: -0.509 local terms energy: -122.392839 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -32.804 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: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -349.960787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.960787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.361455 (E_RNA) where: Base-Base interactions energy: -244.989 where: short stacking energy: -110.355 Base-Backbone interact. energy: -0.021 local terms energy: -105.351222 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -33.578 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: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -343.386305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.386305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.880898 (E_RNA) where: Base-Base interactions energy: -233.724 where: short stacking energy: -105.096 Base-Backbone interact. energy: -0.066 local terms energy: -110.091664 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -30.648 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: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -336.988867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.988867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.412224 (E_RNA) where: Base-Base interactions energy: -233.690 where: short stacking energy: -101.428 Base-Backbone interact. energy: -0.130 local terms energy: -103.591930 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -29.935 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: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -270.753008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.753008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.972590 (E_RNA) where: Base-Base interactions energy: -193.029 where: short stacking energy: -79.769 Base-Backbone interact. energy: -0.119 local terms energy: -93.824457 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 16.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -387.278380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.278380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.311685 (E_RNA) where: Base-Base interactions energy: -263.684 where: short stacking energy: -123.427 Base-Backbone interact. energy: -0.240 local terms energy: -123.387859 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -34.309 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: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -384.702719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.702719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.828952 (E_RNA) where: Base-Base interactions energy: -260.598 where: short stacking energy: -118.369 Base-Backbone interact. energy: -0.002 local terms energy: -124.229525 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -37.691 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: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -373.319854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.319854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.370673 (E_RNA) where: Base-Base interactions energy: -257.009 where: short stacking energy: -119.650 Base-Backbone interact. energy: -0.006 local terms energy: -116.356212 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -35.800 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: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -362.603445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.603445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.080256 (E_RNA) where: Base-Base interactions energy: -245.070 where: short stacking energy: -107.922 Base-Backbone interact. energy: -0.054 local terms energy: -117.956685 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -372.898136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.898136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.093622 (E_RNA) where: Base-Base interactions energy: -250.874 where: short stacking energy: -113.929 Base-Backbone interact. energy: -0.002 local terms energy: -122.218103 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -375.183752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.183752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.444567 (E_RNA) where: Base-Base interactions energy: -250.164 where: short stacking energy: -114.128 Base-Backbone interact. energy: -0.003 local terms energy: -125.277404 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -36.728 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: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -346.585613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.585613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.899911 (E_RNA) where: Base-Base interactions energy: -239.396 where: short stacking energy: -103.201 Base-Backbone interact. energy: -0.031 local terms energy: -107.472772 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -30.955 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: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -340.029534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.029534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.245866 (E_RNA) where: Base-Base interactions energy: -228.005 where: short stacking energy: -98.315 Base-Backbone interact. energy: -0.477 local terms energy: -111.764011 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -32.696 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: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -331.811519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.811519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.974149 (E_RNA) where: Base-Base interactions energy: -225.950 where: short stacking energy: -92.206 Base-Backbone interact. energy: -0.002 local terms energy: -106.021770 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -26.010 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -285.264425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.264425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.026467 (E_RNA) where: Base-Base interactions energy: -194.652 where: short stacking energy: -91.039 Base-Backbone interact. energy: 1.088 local terms energy: -107.463393 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 15.762 (S_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: 26 Temperature: 0.900000 Total energy: -385.461135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.461135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.590103 (E_RNA) where: Base-Base interactions energy: -263.466 where: short stacking energy: -112.309 Base-Backbone interact. energy: -0.160 local terms energy: -121.963800 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -390.335472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.335472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.548396 (E_RNA) where: Base-Base interactions energy: -260.645 where: short stacking energy: -119.124 Base-Backbone interact. energy: -0.001 local terms energy: -129.902690 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -377.380100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.380100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.704439 (E_RNA) where: Base-Base interactions energy: -252.429 where: short stacking energy: -104.629 Base-Backbone interact. energy: -0.470 local terms energy: -124.805733 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -36.880 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: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -372.863137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.863137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.072727 (E_RNA) where: Base-Base interactions energy: -250.173 where: short stacking energy: -115.471 Base-Backbone interact. energy: -0.134 local terms energy: -122.765911 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -36.478 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: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -370.107119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.107119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.162195 (E_RNA) where: Base-Base interactions energy: -242.907 where: short stacking energy: -104.366 Base-Backbone interact. energy: -0.012 local terms energy: -127.243066 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -357.278374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.278374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.304298 (E_RNA) where: Base-Base interactions energy: -249.687 where: short stacking energy: -103.936 Base-Backbone interact. energy: -0.001 local terms energy: -107.616128 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -342.403500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.403500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.614506 (E_RNA) where: Base-Base interactions energy: -231.945 where: short stacking energy: -101.069 Base-Backbone interact. energy: -0.512 local terms energy: -110.158006 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -330.876583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.876583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.194783 (E_RNA) where: Base-Base interactions energy: -230.641 where: short stacking energy: -106.521 Base-Backbone interact. energy: -0.447 local terms energy: -100.106239 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -337.759979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.759979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.036110 (E_RNA) where: Base-Base interactions energy: -223.915 where: short stacking energy: -107.567 Base-Backbone interact. energy: -0.005 local terms energy: -114.116186 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -292.620560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.620560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.493220 (E_RNA) where: Base-Base interactions energy: -216.904 where: short stacking energy: -86.295 Base-Backbone interact. energy: -0.110 local terms energy: -89.479109 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 13.873 (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: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -401.464623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.464623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.489823 (E_RNA) where: Base-Base interactions energy: -264.511 where: short stacking energy: -126.497 Base-Backbone interact. energy: -0.044 local terms energy: -136.934388 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -36.672 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: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -376.855620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.855620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.138645 (E_RNA) where: Base-Base interactions energy: -259.557 where: short stacking energy: -110.963 Base-Backbone interact. energy: -0.211 local terms energy: -117.370828 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -379.368080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.368080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.379706 (E_RNA) where: Base-Base interactions energy: -260.754 where: short stacking energy: -112.553 Base-Backbone interact. energy: -0.005 local terms energy: -118.620786 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -377.629045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.629045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.774172 (E_RNA) where: Base-Base interactions energy: -262.346 where: short stacking energy: -114.234 Base-Backbone interact. energy: -0.324 local terms energy: -115.103603 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -356.093107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.093107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.322986 (E_RNA) where: Base-Base interactions energy: -247.222 where: short stacking energy: -108.434 Base-Backbone interact. energy: -0.052 local terms energy: -109.048886 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -354.343338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.343338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.541522 (E_RNA) where: Base-Base interactions energy: -250.874 where: short stacking energy: -111.391 Base-Backbone interact. energy: -0.432 local terms energy: -103.235459 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -35.451 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: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -350.646184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.646184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.692448 (E_RNA) where: Base-Base interactions energy: -244.237 where: short stacking energy: -105.298 Base-Backbone interact. energy: -0.705 local terms energy: -105.750095 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -336.005394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.005394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.402140 (E_RNA) where: Base-Base interactions energy: -235.347 where: short stacking energy: -99.303 Base-Backbone interact. energy: -0.601 local terms energy: -100.454040 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -333.470315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.470315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.658658 (E_RNA) where: Base-Base interactions energy: -228.032 where: short stacking energy: -105.809 Base-Backbone interact. energy: -0.994 local terms energy: -104.632710 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -29.730 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: 27 Temperature: 1.350000 Total energy: -261.705213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.705213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.998648 (E_RNA) where: Base-Base interactions energy: -193.274 where: short stacking energy: -77.365 Base-Backbone interact. energy: -0.035 local terms energy: -85.690401 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 17.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -392.080715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.080715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.230179 (E_RNA) where: Base-Base interactions energy: -264.729 where: short stacking energy: -118.611 Base-Backbone interact. energy: -0.587 local terms energy: -126.914298 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -387.697898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.697898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.887190 (E_RNA) where: Base-Base interactions energy: -269.823 where: short stacking energy: -111.893 Base-Backbone interact. energy: -0.353 local terms energy: -117.711463 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -35.069 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: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -372.660298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.660298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.752979 (E_RNA) where: Base-Base interactions energy: -257.990 where: short stacking energy: -116.131 Base-Backbone interact. energy: 0.636 local terms energy: -115.398826 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -372.049586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.049586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.059607 (E_RNA) where: Base-Base interactions energy: -261.893 where: short stacking energy: -123.276 Base-Backbone interact. energy: -0.282 local terms energy: -109.884581 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -31.712 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -357.118231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.118231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.345532 (E_RNA) where: Base-Base interactions energy: -239.371 where: short stacking energy: -112.118 Base-Backbone interact. energy: -0.406 local terms energy: -117.567755 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -35.253 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: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -351.128611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.128611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.261777 (E_RNA) where: Base-Base interactions energy: -240.098 where: short stacking energy: -104.701 Base-Backbone interact. energy: -0.005 local terms energy: -111.158786 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -331.830815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.830815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.065726 (E_RNA) where: Base-Base interactions energy: -227.717 where: short stacking energy: -98.306 Base-Backbone interact. energy: -0.106 local terms energy: -104.242376 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -32.299 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: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -343.967948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.967948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.178358 (E_RNA) where: Base-Base interactions energy: -233.013 where: short stacking energy: -99.668 Base-Backbone interact. energy: -0.373 local terms energy: -110.792187 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -10.532 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -34.232 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: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -337.362794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.362794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.641915 (E_RNA) where: Base-Base interactions energy: -230.515 where: short stacking energy: -94.575 Base-Backbone interact. energy: -0.906 local terms energy: -106.221246 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -28.962 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: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -274.578611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.578611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.473462 (E_RNA) where: Base-Base interactions energy: -198.537 where: short stacking energy: -85.497 Base-Backbone interact. energy: -0.322 local terms energy: -89.614071 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: 1.064 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 13.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -399.089583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.089583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.231460 (E_RNA) where: Base-Base interactions energy: -270.747 where: short stacking energy: -127.744 Base-Backbone interact. energy: -0.851 local terms energy: -127.633728 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -37.205 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: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -388.380876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.380876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.487005 (E_RNA) where: Base-Base interactions energy: -260.727 where: short stacking energy: -114.540 Base-Backbone interact. energy: -0.086 local terms energy: -127.673625 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -380.449344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.449344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.733490 (E_RNA) where: Base-Base interactions energy: -258.034 where: short stacking energy: -117.264 Base-Backbone interact. energy: -0.605 local terms energy: -122.094716 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -34.958 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: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -375.325259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.325259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.599572 (E_RNA) where: Base-Base interactions energy: -257.666 where: short stacking energy: -109.215 Base-Backbone interact. energy: -0.001 local terms energy: -117.932374 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -27.619 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: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -363.753195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.753195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.893294 (E_RNA) where: Base-Base interactions energy: -243.780 where: short stacking energy: -110.386 Base-Backbone interact. energy: -0.038 local terms energy: -120.075064 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -350.665403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.665403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.917236 (E_RNA) where: Base-Base interactions energy: -237.858 where: short stacking energy: -110.225 Base-Backbone interact. energy: -0.073 local terms energy: -112.985758 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -344.487396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.487396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.558078 (E_RNA) where: Base-Base interactions energy: -240.104 where: short stacking energy: -102.558 Base-Backbone interact. energy: -0.006 local terms energy: -104.448648 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -338.273822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.273822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.616385 (E_RNA) where: Base-Base interactions energy: -237.739 where: short stacking energy: -98.559 Base-Backbone interact. energy: -0.317 local terms energy: -100.560737 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -327.062027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.062027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.263419 (E_RNA) where: Base-Base interactions energy: -227.877 where: short stacking energy: -96.250 Base-Backbone interact. energy: -0.360 local terms energy: -99.026394 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -29.285 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: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -269.568112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.568112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.685098 (E_RNA) where: Base-Base interactions energy: -198.060 where: short stacking energy: -89.561 Base-Backbone interact. energy: -0.589 local terms energy: -86.035759 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 15.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -385.627667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.627667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.918213 (E_RNA) where: Base-Base interactions energy: -259.411 where: short stacking energy: -111.825 Base-Backbone interact. energy: -0.031 local terms energy: -126.476474 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -36.992 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: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -379.983693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.983693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.300642 (E_RNA) where: Base-Base interactions energy: -258.051 where: short stacking energy: -120.650 Base-Backbone interact. energy: -0.070 local terms energy: -122.179601 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -386.110180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.110180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.398235 (E_RNA) where: Base-Base interactions energy: -253.496 where: short stacking energy: -115.896 Base-Backbone interact. energy: -0.043 local terms energy: -132.858957 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -367.394005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.394005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.900124 (E_RNA) where: Base-Base interactions energy: -248.714 where: short stacking energy: -110.177 Base-Backbone interact. energy: -0.184 local terms energy: -119.002427 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -34.269 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: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -352.665474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.665474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.129995 (E_RNA) where: Base-Base interactions energy: -233.353 where: short stacking energy: -106.037 Base-Backbone interact. energy: -0.436 local terms energy: -119.340533 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -34.100 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: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -357.682103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.682103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.100075 (E_RNA) where: Base-Base interactions energy: -253.476 where: short stacking energy: -114.323 Base-Backbone interact. energy: 0.430 local terms energy: -105.053842 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -33.020 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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -347.082045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.082045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.386098 (E_RNA) where: Base-Base interactions energy: -238.650 where: short stacking energy: -104.076 Base-Backbone interact. energy: 0.399 local terms energy: -109.135367 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -30.789 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -330.096732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.096732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.504910 (E_RNA) where: Base-Base interactions energy: -233.599 where: short stacking energy: -106.180 Base-Backbone interact. energy: 0.970 local terms energy: -97.875924 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -27.512 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: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -331.219437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.219437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.452509 (E_RNA) where: Base-Base interactions energy: -228.549 where: short stacking energy: -103.131 Base-Backbone interact. energy: -0.497 local terms energy: -102.406538 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -31.852 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: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -262.653333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.653333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.262044 (E_RNA) where: Base-Base interactions energy: -194.366 where: short stacking energy: -88.035 Base-Backbone interact. energy: -0.119 local terms energy: -87.777316 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 19.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -390.760208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.760208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.912307 (E_RNA) where: Base-Base interactions energy: -266.004 where: short stacking energy: -118.826 Base-Backbone interact. energy: -0.613 local terms energy: -124.294419 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -32.385 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: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -371.435637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.435637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.584233 (E_RNA) where: Base-Base interactions energy: -256.752 where: short stacking energy: -116.100 Base-Backbone interact. energy: -0.852 local terms energy: -113.980286 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -376.632338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.632338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.643292 (E_RNA) where: Base-Base interactions energy: -254.918 where: short stacking energy: -100.105 Base-Backbone interact. energy: -0.010 local terms energy: -121.715485 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -31.664 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: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -372.930152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.930152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.937263 (E_RNA) where: Base-Base interactions energy: -252.103 where: short stacking energy: -117.529 Base-Backbone interact. energy: -0.056 local terms energy: -120.777603 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -374.847902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.847902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.953620 (E_RNA) where: Base-Base interactions energy: -258.710 where: short stacking energy: -117.191 Base-Backbone interact. energy: -0.419 local terms energy: -115.824518 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -350.778014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.778014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.133615 (E_RNA) where: Base-Base interactions energy: -238.239 where: short stacking energy: -108.865 Base-Backbone interact. energy: -0.036 local terms energy: -112.857744 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -356.099921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.099921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.214175 (E_RNA) where: Base-Base interactions energy: -247.594 where: short stacking energy: -117.757 Base-Backbone interact. energy: -0.218 local terms energy: -108.401767 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -334.825457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.825457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.012101 (E_RNA) where: Base-Base interactions energy: -229.010 where: short stacking energy: -102.840 Base-Backbone interact. energy: -0.008 local terms energy: -105.993583 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -343.295416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.295416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.803752 (E_RNA) where: Base-Base interactions energy: -242.374 where: short stacking energy: -107.144 Base-Backbone interact. energy: -0.005 local terms energy: -101.424007 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -31.527 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: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -263.624966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.624966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.668183 (E_RNA) where: Base-Base interactions energy: -190.729 where: short stacking energy: -79.970 Base-Backbone interact. energy: -0.601 local terms energy: -86.338729 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 14.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -382.245242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.245242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.759982 (E_RNA) where: Base-Base interactions energy: -266.759 where: short stacking energy: -116.051 Base-Backbone interact. energy: -0.012 local terms energy: -115.988251 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -35.493 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: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -385.882177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.882177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.089544 (E_RNA) where: Base-Base interactions energy: -258.236 where: short stacking energy: -119.964 Base-Backbone interact. energy: -1.207 local terms energy: -126.646981 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -374.338752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.338752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.439610 (E_RNA) where: Base-Base interactions energy: -264.679 where: short stacking energy: -118.131 Base-Backbone interact. energy: -0.622 local terms energy: -109.138982 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -367.138055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.138055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.470515 (E_RNA) where: Base-Base interactions energy: -259.377 where: short stacking energy: -115.960 Base-Backbone interact. energy: -0.121 local terms energy: -107.972200 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -31.123 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: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -347.015585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.015585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.463291 (E_RNA) where: Base-Base interactions energy: -247.142 where: short stacking energy: -105.982 Base-Backbone interact. energy: -0.147 local terms energy: -100.174099 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -351.604106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.604106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.734680 (E_RNA) where: Base-Base interactions energy: -238.142 where: short stacking energy: -102.114 Base-Backbone interact. energy: -0.033 local terms energy: -113.560235 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -354.601692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.601692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.945529 (E_RNA) where: Base-Base interactions energy: -238.846 where: short stacking energy: -101.592 Base-Backbone interact. energy: -0.663 local terms energy: -115.435810 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -30.859 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: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -351.235890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.235890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.567929 (E_RNA) where: Base-Base interactions energy: -241.952 where: short stacking energy: -115.377 Base-Backbone interact. energy: -0.142 local terms energy: -109.474201 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -34.864 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: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -273.845340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.845340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.741834 (E_RNA) where: Base-Base interactions energy: -194.469 where: short stacking energy: -65.523 Base-Backbone interact. energy: -0.703 local terms energy: -90.570195 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 11.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -314.625218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.625218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.024035 (E_RNA) where: Base-Base interactions energy: -217.266 where: short stacking energy: -99.255 Base-Backbone interact. energy: -0.246 local terms energy: -98.511794 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -28.125 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: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -390.051115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.051115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.484845 (E_RNA) where: Base-Base interactions energy: -267.391 where: short stacking energy: -123.093 Base-Backbone interact. energy: -0.631 local terms energy: -122.462069 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -389.908686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.908686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.552481 (E_RNA) where: Base-Base interactions energy: -266.471 where: short stacking energy: -114.911 Base-Backbone interact. energy: -0.360 local terms energy: -123.721430 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -34.857 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: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -381.188839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.188839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.238685 (E_RNA) where: Base-Base interactions energy: -260.186 where: short stacking energy: -124.085 Base-Backbone interact. energy: -0.000 local terms energy: -121.052671 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -372.488637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.488637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.513304 (E_RNA) where: Base-Base interactions energy: -254.486 where: short stacking energy: -99.349 Base-Backbone interact. energy: 2.172 local terms energy: -120.198692 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -33.394 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: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -349.343853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.343853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.793334 (E_RNA) where: Base-Base interactions energy: -240.540 where: short stacking energy: -107.815 Base-Backbone interact. energy: -0.118 local terms energy: -109.134881 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -358.863192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.863192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.148196 (E_RNA) where: Base-Base interactions energy: -247.563 where: short stacking energy: -109.370 Base-Backbone interact. energy: -0.069 local terms energy: -111.516536 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -33.272 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -350.933331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.933331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.085436 (E_RNA) where: Base-Base interactions energy: -238.802 where: short stacking energy: -104.855 Base-Backbone interact. energy: -0.324 local terms energy: -111.959360 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -30.994 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: 33 Temperature: 1.250000 Total energy: -349.957784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.957784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.120933 (E_RNA) where: Base-Base interactions energy: -238.071 where: short stacking energy: -99.076 Base-Backbone interact. energy: -0.033 local terms energy: -112.016431 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -29.940 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: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -277.763313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.763313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.574212 (E_RNA) where: Base-Base interactions energy: -199.784 where: short stacking energy: -82.748 Base-Backbone interact. energy: -0.203 local terms energy: -93.587084 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 15.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -317.241340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.241340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.879523 (E_RNA) where: Base-Base interactions energy: -227.743 where: short stacking energy: -94.084 Base-Backbone interact. energy: 0.474 local terms energy: -90.611028 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -27.806 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: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -394.931321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.931321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.053085 (E_RNA) where: Base-Base interactions energy: -267.981 where: short stacking energy: -126.826 Base-Backbone interact. energy: -0.375 local terms energy: -126.697149 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -392.233273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.233273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.366096 (E_RNA) where: Base-Base interactions energy: -266.959 where: short stacking energy: -122.533 Base-Backbone interact. energy: -0.005 local terms energy: -125.402351 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -375.943065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.943065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.011972 (E_RNA) where: Base-Base interactions energy: -255.716 where: short stacking energy: -116.124 Base-Backbone interact. energy: -0.013 local terms energy: -120.282434 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -379.908044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.908044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.206607 (E_RNA) where: Base-Base interactions energy: -258.035 where: short stacking energy: -115.508 Base-Backbone interact. energy: -0.283 local terms energy: -121.888667 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -38.355 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: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -358.566248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.566248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.708466 (E_RNA) where: Base-Base interactions energy: -246.506 where: short stacking energy: -107.461 Base-Backbone interact. energy: -0.549 local terms energy: -111.653182 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -29.925 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: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -355.406885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.406885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.477622 (E_RNA) where: Base-Base interactions energy: -241.726 where: short stacking energy: -106.189 Base-Backbone interact. energy: -0.049 local terms energy: -113.702636 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -345.066686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.066686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.243026 (E_RNA) where: Base-Base interactions energy: -238.906 where: short stacking energy: -104.842 Base-Backbone interact. energy: -0.016 local terms energy: -106.321406 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -350.434186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.434186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.585162 (E_RNA) where: Base-Base interactions energy: -233.147 where: short stacking energy: -99.954 Base-Backbone interact. energy: -0.595 local terms energy: -116.842548 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -30.681 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: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -316.269099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.269099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.600447 (E_RNA) where: Base-Base interactions energy: -216.184 where: short stacking energy: -91.774 Base-Backbone interact. energy: -0.081 local terms energy: -100.335902 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -26.766 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -280.801334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.801334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.017736 (E_RNA) where: Base-Base interactions energy: -204.505 where: short stacking energy: -91.141 Base-Backbone interact. energy: -0.090 local terms energy: -91.422310 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 15.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -384.099655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.099655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.156713 (E_RNA) where: Base-Base interactions energy: -263.443 where: short stacking energy: -115.468 Base-Backbone interact. energy: -0.001 local terms energy: -120.712813 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -32.098 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: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -386.706332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.706332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.730333 (E_RNA) where: Base-Base interactions energy: -261.777 where: short stacking energy: -120.641 Base-Backbone interact. energy: 0.114 local terms energy: -125.066942 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -37.315 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: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -380.059748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.059748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.447758 (E_RNA) where: Base-Base interactions energy: -260.394 where: short stacking energy: -112.485 Base-Backbone interact. energy: -0.026 local terms energy: -120.027870 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -34.575 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: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -367.994708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.994708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.811643 (E_RNA) where: Base-Base interactions energy: -246.938 where: short stacking energy: -109.104 Base-Backbone interact. energy: -0.505 local terms energy: -121.369102 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -35.746 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: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -362.014491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.014491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.387035 (E_RNA) where: Base-Base interactions energy: -247.654 where: short stacking energy: -104.890 Base-Backbone interact. energy: -0.931 local terms energy: -113.801918 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -347.294362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.294362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.507274 (E_RNA) where: Base-Base interactions energy: -244.277 where: short stacking energy: -109.745 Base-Backbone interact. energy: -0.054 local terms energy: -103.176375 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -346.724551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.724551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.820673 (E_RNA) where: Base-Base interactions energy: -233.286 where: short stacking energy: -101.203 Base-Backbone interact. energy: -0.473 local terms energy: -113.062249 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -32.676 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: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -334.926401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.926401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.443318 (E_RNA) where: Base-Base interactions energy: -229.588 where: short stacking energy: -96.387 Base-Backbone interact. energy: -0.084 local terms energy: -105.771545 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -32.181 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: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -339.259779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.259779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.427737 (E_RNA) where: Base-Base interactions energy: -229.405 where: short stacking energy: -97.259 Base-Backbone interact. energy: -0.013 local terms energy: -110.009608 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -29.904 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: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -272.249243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.249243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.504603 (E_RNA) where: Base-Base interactions energy: -209.237 where: short stacking energy: -87.595 Base-Backbone interact. energy: -0.045 local terms energy: -78.222748 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -5.301 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 15.255 (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: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -394.102306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.102306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.124234 (E_RNA) where: Base-Base interactions energy: -267.104 where: short stacking energy: -117.017 Base-Backbone interact. energy: 0.587 local terms energy: -127.607794 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -388.524685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.524685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.560273 (E_RNA) where: Base-Base interactions energy: -261.915 where: short stacking energy: -114.796 Base-Backbone interact. energy: -0.579 local terms energy: -126.066881 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -37.062 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: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -374.957696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.957696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.267767 (E_RNA) where: Base-Base interactions energy: -255.575 where: short stacking energy: -116.780 Base-Backbone interact. energy: -0.012 local terms energy: -119.680856 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -34.825 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: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -374.327510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.327510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.409879 (E_RNA) where: Base-Base interactions energy: -255.004 where: short stacking energy: -111.452 Base-Backbone interact. energy: 0.003 local terms energy: -119.408703 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -356.899319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.899319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.103532 (E_RNA) where: Base-Base interactions energy: -244.087 where: short stacking energy: -104.272 Base-Backbone interact. energy: -0.693 local terms energy: -112.322748 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -27.908 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: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -352.163151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.163151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.408519 (E_RNA) where: Base-Base interactions energy: -239.023 where: short stacking energy: -107.560 Base-Backbone interact. energy: -0.632 local terms energy: -112.753784 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -344.366351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.366351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.516097 (E_RNA) where: Base-Base interactions energy: -232.004 where: short stacking energy: -99.996 Base-Backbone interact. energy: -0.169 local terms energy: -112.342791 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -29.164 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: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -353.824033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.824033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.937639 (E_RNA) where: Base-Base interactions energy: -241.287 where: short stacking energy: -108.944 Base-Backbone interact. energy: -0.001 local terms energy: -112.649336 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -299.409981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.409981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.181099 (E_RNA) where: Base-Base interactions energy: -216.798 where: short stacking energy: -84.560 Base-Backbone interact. energy: -0.024 local terms energy: -97.358655 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 14.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -317.473971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.473971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.124984 (E_RNA) where: Base-Base interactions energy: -221.287 where: short stacking energy: -90.943 Base-Backbone interact. energy: -0.066 local terms energy: -96.771944 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -29.818 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: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -408.169756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.169756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.216873 (E_RNA) where: Base-Base interactions energy: -273.062 where: short stacking energy: -129.342 Base-Backbone interact. energy: -1.181 local terms energy: -133.973971 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -38.150 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: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -379.207520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.207520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.290323 (E_RNA) where: Base-Base interactions energy: -258.363 where: short stacking energy: -115.871 Base-Backbone interact. energy: -0.302 local terms energy: -120.625524 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -395.373011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.373011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.467350 (E_RNA) where: Base-Base interactions energy: -266.271 where: short stacking energy: -123.857 Base-Backbone interact. energy: -0.007 local terms energy: -129.189447 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -378.061873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.061873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.149881 (E_RNA) where: Base-Base interactions energy: -261.473 where: short stacking energy: -123.280 Base-Backbone interact. energy: -0.018 local terms energy: -116.658786 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -37.489 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: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -372.771032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.771032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.844377 (E_RNA) where: Base-Base interactions energy: -251.518 where: short stacking energy: -107.446 Base-Backbone interact. energy: -0.485 local terms energy: -120.841953 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -33.801 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: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -367.316385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.316385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.726178 (E_RNA) where: Base-Base interactions energy: -246.379 where: short stacking energy: -119.765 Base-Backbone interact. energy: -0.433 local terms energy: -120.914743 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -329.004836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.004836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.065191 (E_RNA) where: Base-Base interactions energy: -229.994 where: short stacking energy: -94.157 Base-Backbone interact. energy: 0.213 local terms energy: -99.284031 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -342.793417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.793417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.125344 (E_RNA) where: Base-Base interactions energy: -240.039 where: short stacking energy: -105.330 Base-Backbone interact. energy: -0.005 local terms energy: -103.080900 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -30.463 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: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -282.073866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.073866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.098392 (E_RNA) where: Base-Base interactions energy: -196.827 where: short stacking energy: -83.551 Base-Backbone interact. energy: -0.043 local terms energy: -101.228737 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 16.025 (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: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -341.292553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.292553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.770065 (E_RNA) where: Base-Base interactions energy: -234.239 where: short stacking energy: -101.978 Base-Backbone interact. energy: -0.593 local terms energy: -106.937845 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -30.408 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: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -397.250605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.250605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.364396 (E_RNA) where: Base-Base interactions energy: -270.234 where: short stacking energy: -113.230 Base-Backbone interact. energy: -0.002 local terms energy: -127.128284 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -387.311258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.311258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.631295 (E_RNA) where: Base-Base interactions energy: -260.062 where: short stacking energy: -121.869 Base-Backbone interact. energy: -1.650 local terms energy: -125.918919 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -35.129 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: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -368.817058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.817058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.938533 (E_RNA) where: Base-Base interactions energy: -248.221 where: short stacking energy: -116.792 Base-Backbone interact. energy: -0.489 local terms energy: -120.228332 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -33.890 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: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -360.776161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.776161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.961306 (E_RNA) where: Base-Base interactions energy: -252.539 where: short stacking energy: -107.783 Base-Backbone interact. energy: -0.109 local terms energy: -108.312533 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -367.876595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.876595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.271454 (E_RNA) where: Base-Base interactions energy: -246.936 where: short stacking energy: -111.346 Base-Backbone interact. energy: -0.185 local terms energy: -121.150967 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -34.833 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: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -344.697801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.697801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.977230 (E_RNA) where: Base-Base interactions energy: -233.065 where: short stacking energy: -101.415 Base-Backbone interact. energy: -0.660 local terms energy: -111.252676 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -30.758 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: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -355.796793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.796793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.006345 (E_RNA) where: Base-Base interactions energy: -243.500 where: short stacking energy: -108.662 Base-Backbone interact. energy: -0.731 local terms energy: -111.775333 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -32.919 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: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -348.038585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.038585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.251223 (E_RNA) where: Base-Base interactions energy: -241.758 where: short stacking energy: -106.536 Base-Backbone interact. energy: -0.614 local terms energy: -105.879222 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -332.635208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.635208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.837166 (E_RNA) where: Base-Base interactions energy: -221.347 where: short stacking energy: -94.308 Base-Backbone interact. energy: -0.514 local terms energy: -110.976754 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -267.633252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.633252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.260010 (E_RNA) where: Base-Base interactions energy: -192.094 where: short stacking energy: -82.582 Base-Backbone interact. energy: -0.340 local terms energy: -88.825426 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 13.627 (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: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -394.122316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.122316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.335199 (E_RNA) where: Base-Base interactions energy: -271.705 where: short stacking energy: -122.763 Base-Backbone interact. energy: 3.695 local terms energy: -126.325414 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -384.193775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.193775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.321339 (E_RNA) where: Base-Base interactions energy: -265.592 where: short stacking energy: -117.100 Base-Backbone interact. energy: -0.019 local terms energy: -118.710090 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -378.570074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.570074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.125493 (E_RNA) where: Base-Base interactions energy: -260.041 where: short stacking energy: -117.237 Base-Backbone interact. energy: -0.066 local terms energy: -119.018361 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -360.937913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.937913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.126928 (E_RNA) where: Base-Base interactions energy: -243.736 where: short stacking energy: -112.617 Base-Backbone interact. energy: -0.132 local terms energy: -117.259617 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -33.280 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -374.748652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.748652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.126299 (E_RNA) where: Base-Base interactions energy: -246.908 where: short stacking energy: -113.967 Base-Backbone interact. energy: -0.301 local terms energy: -127.916473 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -37.641 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: 39 Temperature: 1.150000 Total energy: -347.694223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.694223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.732607 (E_RNA) where: Base-Base interactions energy: -251.603 where: short stacking energy: -113.169 Base-Backbone interact. energy: -0.088 local terms energy: -96.041826 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -355.996545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.996545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.157974 (E_RNA) where: Base-Base interactions energy: -234.161 where: short stacking energy: -108.487 Base-Backbone interact. energy: -0.596 local terms energy: -121.400578 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -36.627 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: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -336.237429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.237429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.001613 (E_RNA) where: Base-Base interactions energy: -229.983 where: short stacking energy: -103.954 Base-Backbone interact. energy: 0.940 local terms energy: -107.958748 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -31.985 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: 39 Temperature: 1.300000 Total energy: -338.817431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.817431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.553193 (E_RNA) where: Base-Base interactions energy: -232.046 where: short stacking energy: -107.977 Base-Backbone interact. energy: -0.781 local terms energy: -106.726240 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -35.553 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: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -280.701332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.701332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.845544 (E_RNA) where: Base-Base interactions energy: -202.177 where: short stacking energy: -80.042 Base-Backbone interact. energy: -0.044 local terms energy: -90.624718 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -28.889 Dist. restrs. and SS energy: 12.144 (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: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -397.521404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.521404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.944114 (E_RNA) where: Base-Base interactions energy: -270.026 where: short stacking energy: -127.019 Base-Backbone interact. energy: -0.551 local terms energy: -127.367450 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -389.780836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.780836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.000504 (E_RNA) where: Base-Base interactions energy: -262.822 where: short stacking energy: -120.935 Base-Backbone interact. energy: -0.877 local terms energy: -126.301295 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -36.546 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: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -387.350911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.350911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.594685 (E_RNA) where: Base-Base interactions energy: -263.185 where: short stacking energy: -115.733 Base-Backbone interact. energy: -0.332 local terms energy: -124.078217 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -37.826 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: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -370.840541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.840541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.980409 (E_RNA) where: Base-Base interactions energy: -248.838 where: short stacking energy: -110.356 Base-Backbone interact. energy: 0.162 local terms energy: -122.305265 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -359.255077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.255077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.550595 (E_RNA) where: Base-Base interactions energy: -247.855 where: short stacking energy: -110.599 Base-Backbone interact. energy: -0.008 local terms energy: -111.687316 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -33.165 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: 40 Temperature: 1.150000 Total energy: -359.241434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.241434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.387760 (E_RNA) where: Base-Base interactions energy: -244.768 where: short stacking energy: -114.858 Base-Backbone interact. energy: -0.013 local terms energy: -114.606325 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -34.642 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: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -356.005723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.005723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.212902 (E_RNA) where: Base-Base interactions energy: -242.985 where: short stacking energy: -114.471 Base-Backbone interact. energy: -0.669 local terms energy: -112.558499 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -350.474223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.474223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.679044 (E_RNA) where: Base-Base interactions energy: -242.405 where: short stacking energy: -105.671 Base-Backbone interact. energy: -0.129 local terms energy: -108.144353 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -343.195898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.195898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.199761 (E_RNA) where: Base-Base interactions energy: -239.549 where: short stacking energy: -99.766 Base-Backbone interact. energy: -0.060 local terms energy: -103.590955 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -277.341614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.341614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.277725 (E_RNA) where: Base-Base interactions energy: -199.375 where: short stacking energy: -77.842 Base-Backbone interact. energy: -0.723 local terms energy: -92.179866 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 14.936 (S_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: 41 Temperature: 0.900000 Total energy: -394.102760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.102760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.231770 (E_RNA) where: Base-Base interactions energy: -266.586 where: short stacking energy: -117.009 Base-Backbone interact. energy: -0.603 local terms energy: -127.042258 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -386.001680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.001680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.111812 (E_RNA) where: Base-Base interactions energy: -261.808 where: short stacking energy: -114.643 Base-Backbone interact. energy: -0.010 local terms energy: -124.294119 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -377.886670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.886670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.054313 (E_RNA) where: Base-Base interactions energy: -255.099 where: short stacking energy: -113.612 Base-Backbone interact. energy: -0.003 local terms energy: -122.951473 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -374.958681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.958681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.085108 (E_RNA) where: Base-Base interactions energy: -254.748 where: short stacking energy: -113.301 Base-Backbone interact. energy: 0.186 local terms energy: -120.523057 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -33.397 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: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -355.749010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.749010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.129306 (E_RNA) where: Base-Base interactions energy: -236.636 where: short stacking energy: -111.403 Base-Backbone interact. energy: -0.011 local terms energy: -119.482496 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -352.192357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.192357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.412304 (E_RNA) where: Base-Base interactions energy: -240.318 where: short stacking energy: -105.613 Base-Backbone interact. energy: -0.010 local terms energy: -112.083944 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -30.560 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: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -343.114562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.114562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.576862 (E_RNA) where: Base-Base interactions energy: -235.002 where: short stacking energy: -95.286 Base-Backbone interact. energy: -0.157 local terms energy: -108.418027 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -28.271 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: 41 Temperature: 1.250000 Total energy: -336.083468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.083468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.237310 (E_RNA) where: Base-Base interactions energy: -225.691 where: short stacking energy: -98.040 Base-Backbone interact. energy: -0.194 local terms energy: -110.351979 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -32.428 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: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -331.148774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.148774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.421700 (E_RNA) where: Base-Base interactions energy: -228.291 where: short stacking energy: -97.808 Base-Backbone interact. energy: -0.008 local terms energy: -103.122270 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -29.589 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: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -278.820239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.820239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.905624 (E_RNA) where: Base-Base interactions energy: -195.817 where: short stacking energy: -78.285 Base-Backbone interact. energy: -0.143 local terms energy: -96.945640 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 14.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -385.158981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.158981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.234747 (E_RNA) where: Base-Base interactions energy: -264.111 where: short stacking energy: -114.743 Base-Backbone interact. energy: -0.279 local terms energy: -120.845331 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -391.541710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.541710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.850461 (E_RNA) where: Base-Base interactions energy: -269.391 where: short stacking energy: -121.734 Base-Backbone interact. energy: 0.670 local terms energy: -123.129403 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -373.501878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.501878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.534708 (E_RNA) where: Base-Base interactions energy: -259.903 where: short stacking energy: -111.123 Base-Backbone interact. energy: -0.272 local terms energy: -113.360272 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -31.497 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: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -374.710335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.710335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.759286 (E_RNA) where: Base-Base interactions energy: -257.744 where: short stacking energy: -115.427 Base-Backbone interact. energy: -0.037 local terms energy: -116.978464 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -364.402453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.402453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.709890 (E_RNA) where: Base-Base interactions energy: -249.123 where: short stacking energy: -116.204 Base-Backbone interact. energy: -0.221 local terms energy: -115.365501 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -349.795308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.795308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.941322 (E_RNA) where: Base-Base interactions energy: -244.748 where: short stacking energy: -112.864 Base-Backbone interact. energy: -0.015 local terms energy: -105.178896 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -31.235 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: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -359.486322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.486322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.687307 (E_RNA) where: Base-Base interactions energy: -247.472 where: short stacking energy: -106.341 Base-Backbone interact. energy: -0.002 local terms energy: -112.213105 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -348.831293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.831293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.001316 (E_RNA) where: Base-Base interactions energy: -241.324 where: short stacking energy: -107.237 Base-Backbone interact. energy: -0.102 local terms energy: -107.574720 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -310.924780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.924780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.502323 (E_RNA) where: Base-Base interactions energy: -227.413 where: short stacking energy: -96.085 Base-Backbone interact. energy: -0.057 local terms energy: -98.032630 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 14.578 (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: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -334.867050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.867050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.122531 (E_RNA) where: Base-Base interactions energy: -238.888 where: short stacking energy: -104.733 Base-Backbone interact. energy: -0.175 local terms energy: -96.059051 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -35.286 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: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -394.285814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.285814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.335124 (E_RNA) where: Base-Base interactions energy: -267.573 where: short stacking energy: -122.216 Base-Backbone interact. energy: -0.066 local terms energy: -126.696315 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -377.690709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.690709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.936157 (E_RNA) where: Base-Base interactions energy: -257.632 where: short stacking energy: -119.943 Base-Backbone interact. energy: 0.476 local terms energy: -120.780282 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -372.203091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.203091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.216592 (E_RNA) where: Base-Base interactions energy: -259.218 where: short stacking energy: -115.509 Base-Backbone interact. energy: -0.751 local terms energy: -112.247210 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -368.524775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.524775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.629648 (E_RNA) where: Base-Base interactions energy: -253.035 where: short stacking energy: -118.447 Base-Backbone interact. energy: -0.062 local terms energy: -115.532855 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -33.656 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: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -361.278428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.278428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.500719 (E_RNA) where: Base-Base interactions energy: -247.532 where: short stacking energy: -114.052 Base-Backbone interact. energy: -0.003 local terms energy: -113.965216 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -358.102932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.102932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.209291 (E_RNA) where: Base-Base interactions energy: -235.030 where: short stacking energy: -99.652 Base-Backbone interact. energy: -0.167 local terms energy: -123.012877 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -349.629626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.629626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.718592 (E_RNA) where: Base-Base interactions energy: -238.158 where: short stacking energy: -92.494 Base-Backbone interact. energy: 0.808 local terms energy: -112.368604 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -342.604179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.604179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.752372 (E_RNA) where: Base-Base interactions energy: -242.742 where: short stacking energy: -113.336 Base-Backbone interact. energy: -0.005 local terms energy: -100.005570 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -285.486717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.486717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.587274 (E_RNA) where: Base-Base interactions energy: -202.561 where: short stacking energy: -85.583 Base-Backbone interact. energy: 0.717 local terms energy: -97.742937 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 14.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -322.453275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.453275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.836584 (E_RNA) where: Base-Base interactions energy: -224.006 where: short stacking energy: -96.931 Base-Backbone interact. energy: -0.837 local terms energy: -97.993428 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -28.464 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: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -387.650381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.650381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.715713 (E_RNA) where: Base-Base interactions energy: -265.400 where: short stacking energy: -118.569 Base-Backbone interact. energy: -0.531 local terms energy: -121.783749 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -35.562 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: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -378.425737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.425737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.549820 (E_RNA) where: Base-Base interactions energy: -255.740 where: short stacking energy: -113.031 Base-Backbone interact. energy: -0.045 local terms energy: -122.765487 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -33.452 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: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -369.184664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.184664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.207234 (E_RNA) where: Base-Base interactions energy: -255.425 where: short stacking energy: -113.400 Base-Backbone interact. energy: -0.233 local terms energy: -113.548524 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -367.142746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.142746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.570045 (E_RNA) where: Base-Base interactions energy: -244.309 where: short stacking energy: -101.677 Base-Backbone interact. energy: -0.660 local terms energy: -122.600876 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -31.310 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: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -350.740279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.740279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.136267 (E_RNA) where: Base-Base interactions energy: -236.858 where: short stacking energy: -108.863 Base-Backbone interact. energy: -0.030 local terms energy: -114.248530 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -350.322261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.322261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.452956 (E_RNA) where: Base-Base interactions energy: -244.715 where: short stacking energy: -105.900 Base-Backbone interact. energy: -0.001 local terms energy: -105.736548 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -352.999090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.999090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.320778 (E_RNA) where: Base-Base interactions energy: -237.358 where: short stacking energy: -109.119 Base-Backbone interact. energy: -0.023 local terms energy: -115.939204 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -337.965440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.965440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.372703 (E_RNA) where: Base-Base interactions energy: -229.597 where: short stacking energy: -97.579 Base-Backbone interact. energy: -0.178 local terms energy: -108.598026 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -338.564439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.564439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.772502 (E_RNA) where: Base-Base interactions energy: -235.207 where: short stacking energy: -97.271 Base-Backbone interact. energy: -0.102 local terms energy: -103.463839 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -31.703 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -264.226953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.226953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.102863 (E_RNA) where: Base-Base interactions energy: -197.719 where: short stacking energy: -78.456 Base-Backbone interact. energy: -0.193 local terms energy: -86.191353 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 19.876 (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: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -392.437095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.437095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.507189 (E_RNA) where: Base-Base interactions energy: -263.248 where: short stacking energy: -118.155 Base-Backbone interact. energy: -0.032 local terms energy: -129.227434 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -379.701971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.701971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.416715 (E_RNA) where: Base-Base interactions energy: -252.992 where: short stacking energy: -122.059 Base-Backbone interact. energy: -0.674 local terms energy: -126.751191 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -36.490 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: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -385.352594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.352594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.442834 (E_RNA) where: Base-Base interactions energy: -261.063 where: short stacking energy: -119.182 Base-Backbone interact. energy: -0.087 local terms energy: -124.292567 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -359.796905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.796905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.185361 (E_RNA) where: Base-Base interactions energy: -236.666 where: short stacking energy: -106.293 Base-Backbone interact. energy: -0.049 local terms energy: -123.469444 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -34.722 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: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -367.064520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.064520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.266599 (E_RNA) where: Base-Base interactions energy: -246.932 where: short stacking energy: -112.664 Base-Backbone interact. energy: -0.617 local terms energy: -119.717845 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -368.579256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.579256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.829429 (E_RNA) where: Base-Base interactions energy: -253.051 where: short stacking energy: -114.614 Base-Backbone interact. energy: -0.330 local terms energy: -115.447743 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -348.016449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.016449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.105803 (E_RNA) where: Base-Base interactions energy: -240.493 where: short stacking energy: -109.496 Base-Backbone interact. energy: 0.841 local terms energy: -108.453463 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -343.202820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.202820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.558161 (E_RNA) where: Base-Base interactions energy: -231.117 where: short stacking energy: -104.720 Base-Backbone interact. energy: -0.020 local terms energy: -112.421877 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -332.326255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.326255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.024714 (E_RNA) where: Base-Base interactions energy: -230.111 where: short stacking energy: -96.599 Base-Backbone interact. energy: -0.112 local terms energy: -102.800950 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -282.695504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.695504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.087406 (E_RNA) where: Base-Base interactions energy: -188.110 where: short stacking energy: -74.100 Base-Backbone interact. energy: -0.072 local terms energy: -106.905072 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 12.392 (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: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -395.501832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.501832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.997866 (E_RNA) where: Base-Base interactions energy: -267.012 where: short stacking energy: -129.108 Base-Backbone interact. energy: -0.546 local terms energy: -128.440437 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -385.220812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.220812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.267435 (E_RNA) where: Base-Base interactions energy: -258.685 where: short stacking energy: -117.080 Base-Backbone interact. energy: -0.597 local terms energy: -125.985529 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -385.908131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.908131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.908131 (E_RNA) where: Base-Base interactions energy: -267.935 where: short stacking energy: -121.661 Base-Backbone interact. energy: -1.725 local terms energy: -116.247928 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -372.684285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.684285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.721334 (E_RNA) where: Base-Base interactions energy: -257.579 where: short stacking energy: -106.661 Base-Backbone interact. energy: -0.820 local terms energy: -114.322583 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -364.339694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.339694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.558115 (E_RNA) where: Base-Base interactions energy: -241.210 where: short stacking energy: -113.235 Base-Backbone interact. energy: -0.583 local terms energy: -122.764764 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -33.994 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: 46 Temperature: 1.150000 Total energy: -357.166286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.166286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.324814 (E_RNA) where: Base-Base interactions energy: -243.357 where: short stacking energy: -108.362 Base-Backbone interact. energy: -0.035 local terms energy: -113.933029 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -336.788826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.788826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.153080 (E_RNA) where: Base-Base interactions energy: -222.442 where: short stacking energy: -99.412 Base-Backbone interact. energy: -0.006 local terms energy: -114.705413 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -31.082 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: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -334.297169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.297169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.637725 (E_RNA) where: Base-Base interactions energy: -241.961 where: short stacking energy: -86.984 Base-Backbone interact. energy: -0.941 local terms energy: -91.735894 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -284.867701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.867701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.154352 (E_RNA) where: Base-Base interactions energy: -203.991 where: short stacking energy: -73.924 Base-Backbone interact. energy: -0.260 local terms energy: -99.903170 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 19.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -327.092509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.092509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.295755 (E_RNA) where: Base-Base interactions energy: -224.655 where: short stacking energy: -98.965 Base-Backbone interact. energy: -0.028 local terms energy: -102.612745 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -393.234207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.234207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.377513 (E_RNA) where: Base-Base interactions energy: -262.455 where: short stacking energy: -120.750 Base-Backbone interact. energy: -0.477 local terms energy: -130.445408 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -38.141 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: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -386.145426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.145426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.218841 (E_RNA) where: Base-Base interactions energy: -273.240 where: short stacking energy: -120.640 Base-Backbone interact. energy: 2.288 local terms energy: -115.266980 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -372.094111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.094111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.162288 (E_RNA) where: Base-Base interactions energy: -252.614 where: short stacking energy: -101.258 Base-Backbone interact. energy: -0.470 local terms energy: -119.078576 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -371.371392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.371392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.421620 (E_RNA) where: Base-Base interactions energy: -252.272 where: short stacking energy: -109.246 Base-Backbone interact. energy: -0.123 local terms energy: -119.026459 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -375.892985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.892985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.020038 (E_RNA) where: Base-Base interactions energy: -258.432 where: short stacking energy: -117.579 Base-Backbone interact. energy: -0.006 local terms energy: -117.581832 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -32.743 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: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -346.876478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.876478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.210575 (E_RNA) where: Base-Base interactions energy: -234.699 where: short stacking energy: -107.123 Base-Backbone interact. energy: -0.681 local terms energy: -111.830431 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -29.557 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: 47 Temperature: 1.200000 Total energy: -348.031975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.031975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.346225 (E_RNA) where: Base-Base interactions energy: -244.713 where: short stacking energy: -106.742 Base-Backbone interact. energy: -0.072 local terms energy: -103.561684 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -30.708 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: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -337.936836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.936836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.447321 (E_RNA) where: Base-Base interactions energy: -225.571 where: short stacking energy: -99.773 Base-Backbone interact. energy: 1.843 local terms energy: -114.719737 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -32.375 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: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -290.812269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.812269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.151595 (E_RNA) where: Base-Base interactions energy: -213.407 where: short stacking energy: -87.946 Base-Backbone interact. energy: -0.109 local terms energy: -91.635894 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 14.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -286.392210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.392210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.354146 (E_RNA) where: Base-Base interactions energy: -198.937 where: short stacking energy: -86.659 Base-Backbone interact. energy: -1.694 local terms energy: -87.723658 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -23.504 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: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -385.289087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.289087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.332708 (E_RNA) where: Base-Base interactions energy: -258.173 where: short stacking energy: -105.190 Base-Backbone interact. energy: -0.298 local terms energy: -126.862107 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -387.036409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.036409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.046981 (E_RNA) where: Base-Base interactions energy: -267.718 where: short stacking energy: -119.375 Base-Backbone interact. energy: -0.001 local terms energy: -119.328231 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -373.620085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.620085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.620085 (E_RNA) where: Base-Base interactions energy: -251.898 where: short stacking energy: -114.066 Base-Backbone interact. energy: -0.059 local terms energy: -121.662374 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -382.685606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.685606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.882773 (E_RNA) where: Base-Base interactions energy: -260.476 where: short stacking energy: -113.933 Base-Backbone interact. energy: -0.014 local terms energy: -122.392512 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -35.952 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: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -366.374985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.374985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.828743 (E_RNA) where: Base-Base interactions energy: -236.535 where: short stacking energy: -106.999 Base-Backbone interact. energy: -0.046 local terms energy: -130.248283 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -358.414534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.414534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.463086 (E_RNA) where: Base-Base interactions energy: -243.193 where: short stacking energy: -112.325 Base-Backbone interact. energy: -0.140 local terms energy: -115.129615 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -347.037734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.037734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.303856 (E_RNA) where: Base-Base interactions energy: -236.074 where: short stacking energy: -106.097 Base-Backbone interact. energy: -0.091 local terms energy: -111.138823 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -31.751 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: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -329.384681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.384681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.799669 (E_RNA) where: Base-Base interactions energy: -234.883 where: short stacking energy: -100.960 Base-Backbone interact. energy: 1.305 local terms energy: -96.221954 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -30.762 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: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -303.022240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.022240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.222510 (E_RNA) where: Base-Base interactions energy: -210.661 where: short stacking energy: -88.448 Base-Backbone interact. energy: -0.219 local terms energy: -94.342462 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -279.777788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.777788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.735000 (E_RNA) where: Base-Base interactions energy: -202.787 where: short stacking energy: -73.173 Base-Backbone interact. energy: -0.079 local terms energy: -91.869314 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 14.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -399.328181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.328181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.328181 (E_RNA) where: Base-Base interactions energy: -265.699 where: short stacking energy: -118.657 Base-Backbone interact. energy: -2.234 local terms energy: -131.395098 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -378.343330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.343330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.423136 (E_RNA) where: Base-Base interactions energy: -263.988 where: short stacking energy: -118.426 Base-Backbone interact. energy: -0.593 local terms energy: -113.842324 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -377.887853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.887853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.906251 (E_RNA) where: Base-Base interactions energy: -256.358 where: short stacking energy: -114.185 Base-Backbone interact. energy: -0.056 local terms energy: -121.492279 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -364.857641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.857641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.969901 (E_RNA) where: Base-Base interactions energy: -252.716 where: short stacking energy: -118.621 Base-Backbone interact. energy: -0.653 local terms energy: -111.601600 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -362.492689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.492689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.643828 (E_RNA) where: Base-Base interactions energy: -245.831 where: short stacking energy: -106.308 Base-Backbone interact. energy: -0.356 local terms energy: -116.457503 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -31.759 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: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -342.191421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.191421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.332591 (E_RNA) where: Base-Base interactions energy: -238.571 where: short stacking energy: -105.009 Base-Backbone interact. energy: -0.653 local terms energy: -103.108229 where: bonds (distance) C4'-P energy: -9.131 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -31.409 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: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -343.994301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.994301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.289747 (E_RNA) where: Base-Base interactions energy: -244.352 where: short stacking energy: -106.036 Base-Backbone interact. energy: -0.093 local terms energy: -99.844151 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -32.195 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: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -320.414044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.414044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.619491 (E_RNA) where: Base-Base interactions energy: -225.061 where: short stacking energy: -92.341 Base-Backbone interact. energy: -0.267 local terms energy: -95.291642 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -331.984172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.984172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.125615 (E_RNA) where: Base-Base interactions energy: -230.525 where: short stacking energy: -99.193 Base-Backbone interact. energy: -0.196 local terms energy: -101.405053 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -284.083260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.083260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.409202 (E_RNA) where: Base-Base interactions energy: -202.768 where: short stacking energy: -95.065 Base-Backbone interact. energy: -0.324 local terms energy: -98.316589 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 17.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -397.657253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.657253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.684367 (E_RNA) where: Base-Base interactions energy: -266.755 where: short stacking energy: -122.772 Base-Backbone interact. energy: 0.756 local terms energy: -131.685320 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -381.744904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.744904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.785713 (E_RNA) where: Base-Base interactions energy: -263.491 where: short stacking energy: -116.905 Base-Backbone interact. energy: -1.366 local terms energy: -116.928679 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -36.975 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: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -378.009303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.009303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.066010 (E_RNA) where: Base-Base interactions energy: -257.260 where: short stacking energy: -114.982 Base-Backbone interact. energy: -0.025 local terms energy: -120.781527 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -35.435 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: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -365.253555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.253555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.268264 (E_RNA) where: Base-Base interactions energy: -248.973 where: short stacking energy: -107.983 Base-Backbone interact. energy: 1.374 local terms energy: -117.670043 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -373.301172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.301172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.766278 (E_RNA) where: Base-Base interactions energy: -256.406 where: short stacking energy: -115.568 Base-Backbone interact. energy: -0.071 local terms energy: -117.290252 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -36.959 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: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -351.838457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.838457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.161221 (E_RNA) where: Base-Base interactions energy: -235.345 where: short stacking energy: -95.584 Base-Backbone interact. energy: 2.634 local terms energy: -119.450052 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -367.997129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.997129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.234458 (E_RNA) where: Base-Base interactions energy: -257.436 where: short stacking energy: -121.668 Base-Backbone interact. energy: 2.452 local terms energy: -113.250506 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -34.249 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: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -342.561197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.561197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.869830 (E_RNA) where: Base-Base interactions energy: -239.090 where: short stacking energy: -109.180 Base-Backbone interact. energy: -0.008 local terms energy: -103.771465 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -34.214 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: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -255.806101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.806101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.701924 (E_RNA) where: Base-Base interactions energy: -189.701 where: short stacking energy: -81.865 Base-Backbone interact. energy: -0.046 local terms energy: -81.955028 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: 15.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -315.085218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.085218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.563545 (E_RNA) where: Base-Base interactions energy: -217.832 where: short stacking energy: -99.119 Base-Backbone interact. energy: -0.077 local terms energy: -97.654776 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -26.577 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: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -402.112975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.112975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.123280 (E_RNA) where: Base-Base interactions energy: -270.033 where: short stacking energy: -121.823 Base-Backbone interact. energy: -0.042 local terms energy: -132.048345 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -386.298784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.298784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.388804 (E_RNA) where: Base-Base interactions energy: -254.683 where: short stacking energy: -117.385 Base-Backbone interact. energy: -1.220 local terms energy: -130.485602 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -383.855960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.855960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.226061 (E_RNA) where: Base-Base interactions energy: -258.629 where: short stacking energy: -119.466 Base-Backbone interact. energy: -0.924 local terms energy: -124.673591 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -36.286 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: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -377.423550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.423550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.053729 (E_RNA) where: Base-Base interactions energy: -261.895 where: short stacking energy: -116.955 Base-Backbone interact. energy: -0.000 local terms energy: -116.158062 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -35.159 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: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -369.325726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.325726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.523262 (E_RNA) where: Base-Base interactions energy: -252.900 where: short stacking energy: -109.493 Base-Backbone interact. energy: -0.002 local terms energy: -116.621055 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -37.482 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: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -363.902378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.902378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.114844 (E_RNA) where: Base-Base interactions energy: -250.019 where: short stacking energy: -110.216 Base-Backbone interact. energy: -0.435 local terms energy: -113.660972 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -31.826 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: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -360.311031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.311031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.482142 (E_RNA) where: Base-Base interactions energy: -241.504 where: short stacking energy: -110.145 Base-Backbone interact. energy: -0.046 local terms energy: -118.931794 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -35.387 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: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -342.546890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.546890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.193810 (E_RNA) where: Base-Base interactions energy: -235.816 where: short stacking energy: -109.191 Base-Backbone interact. energy: -0.446 local terms energy: -106.931495 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -32.866 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: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -287.151313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.151313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.372521 (E_RNA) where: Base-Base interactions energy: -212.040 where: short stacking energy: -95.758 Base-Backbone interact. energy: -0.371 local terms energy: -90.961356 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 16.221 (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: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -337.759577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.759577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.951768 (E_RNA) where: Base-Base interactions energy: -231.824 where: short stacking energy: -99.158 Base-Backbone interact. energy: -0.260 local terms energy: -105.867996 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -32.411 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: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -384.868191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.868191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.102437 (E_RNA) where: Base-Base interactions energy: -257.034 where: short stacking energy: -115.292 Base-Backbone interact. energy: -0.034 local terms energy: -128.034560 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -387.635124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.635124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.687217 (E_RNA) where: Base-Base interactions energy: -272.240 where: short stacking energy: -118.205 Base-Backbone interact. energy: -1.499 local terms energy: -113.948006 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -378.267173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.267173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.587699 (E_RNA) where: Base-Base interactions energy: -259.996 where: short stacking energy: -123.216 Base-Backbone interact. energy: -0.063 local terms energy: -118.528898 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -36.491 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: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -385.408983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.408983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.546522 (E_RNA) where: Base-Base interactions energy: -260.757 where: short stacking energy: -116.992 Base-Backbone interact. energy: -0.287 local terms energy: -124.502001 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -375.558182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.558182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.622012 (E_RNA) where: Base-Base interactions energy: -259.078 where: short stacking energy: -117.986 Base-Backbone interact. energy: 0.445 local terms energy: -116.988725 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -34.624 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: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -364.353447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.353447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.538981 (E_RNA) where: Base-Base interactions energy: -241.149 where: short stacking energy: -117.191 Base-Backbone interact. energy: -0.663 local terms energy: -122.726826 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -39.266 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: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -360.773255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.773255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.129571 (E_RNA) where: Base-Base interactions energy: -244.259 where: short stacking energy: -106.337 Base-Backbone interact. energy: -0.100 local terms energy: -116.770645 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -331.567892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.567892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.805202 (E_RNA) where: Base-Base interactions energy: -229.690 where: short stacking energy: -103.109 Base-Backbone interact. energy: -0.633 local terms energy: -101.482399 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -27.861 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: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -334.385638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.385638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.711076 (E_RNA) where: Base-Base interactions energy: -221.445 where: short stacking energy: -93.567 Base-Backbone interact. energy: -0.160 local terms energy: -113.106552 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -284.811162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.811162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.689019 (E_RNA) where: Base-Base interactions energy: -207.612 where: short stacking energy: -79.089 Base-Backbone interact. energy: 0.127 local terms energy: -91.203759 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 13.878 (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: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -390.598554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.598554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.627567 (E_RNA) where: Base-Base interactions energy: -258.633 where: short stacking energy: -110.428 Base-Backbone interact. energy: -0.016 local terms energy: -131.978530 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -387.118175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.118175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.278492 (E_RNA) where: Base-Base interactions energy: -267.215 where: short stacking energy: -122.027 Base-Backbone interact. energy: -0.717 local terms energy: -119.346166 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -33.884 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: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -379.810065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.810065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.980285 (E_RNA) where: Base-Base interactions energy: -261.772 where: short stacking energy: -118.382 Base-Backbone interact. energy: -0.549 local terms energy: -117.659769 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -34.894 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: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -375.758724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.758724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.284179 (E_RNA) where: Base-Base interactions energy: -252.972 where: short stacking energy: -110.403 Base-Backbone interact. energy: -0.000 local terms energy: -123.312118 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -364.005312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.005312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.074669 (E_RNA) where: Base-Base interactions energy: -247.777 where: short stacking energy: -106.738 Base-Backbone interact. energy: -0.015 local terms energy: -116.282912 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -35.284 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: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -378.247521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.247521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.434774 (E_RNA) where: Base-Base interactions energy: -249.723 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.022 local terms energy: -128.689631 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -348.016853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.016853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.074156 (E_RNA) where: Base-Base interactions energy: -247.597 where: short stacking energy: -106.402 Base-Backbone interact. energy: -0.730 local terms energy: -99.747283 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -33.898 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: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -346.753062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.753062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.327518 (E_RNA) where: Base-Base interactions energy: -239.939 where: short stacking energy: -101.604 Base-Backbone interact. energy: -0.004 local terms energy: -107.384457 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -11.461 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -34.515 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: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -345.623899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.623899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.890385 (E_RNA) where: Base-Base interactions energy: -242.281 where: short stacking energy: -101.773 Base-Backbone interact. energy: -0.079 local terms energy: -103.530461 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -29.020 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: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -269.957128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.957128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.776303 (E_RNA) where: Base-Base interactions energy: -203.117 where: short stacking energy: -83.781 Base-Backbone interact. energy: -0.510 local terms energy: -81.149232 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 14.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -392.603103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.603103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.749561 (E_RNA) where: Base-Base interactions energy: -267.091 where: short stacking energy: -118.186 Base-Backbone interact. energy: -0.614 local terms energy: -125.044381 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -35.922 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: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -384.467887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.467887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.503494 (E_RNA) where: Base-Base interactions energy: -266.266 where: short stacking energy: -116.716 Base-Backbone interact. energy: -0.007 local terms energy: -118.230021 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -35.621 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: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -380.479922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.479922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.674731 (E_RNA) where: Base-Base interactions energy: -251.753 where: short stacking energy: -122.641 Base-Backbone interact. energy: -1.021 local terms energy: -127.900752 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -379.238403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.238403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.400173 (E_RNA) where: Base-Base interactions energy: -256.589 where: short stacking energy: -120.349 Base-Backbone interact. energy: -0.008 local terms energy: -122.803170 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -38.672 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: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -365.727261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.727261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.433991 (E_RNA) where: Base-Base interactions energy: -251.834 where: short stacking energy: -113.086 Base-Backbone interact. energy: -0.751 local terms energy: -113.849295 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -33.441 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: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -354.797452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.797452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.852135 (E_RNA) where: Base-Base interactions energy: -248.189 where: short stacking energy: -112.874 Base-Backbone interact. energy: -0.710 local terms energy: -106.952841 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -32.008 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: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -343.913899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.913899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.989704 (E_RNA) where: Base-Base interactions energy: -246.789 where: short stacking energy: -104.408 Base-Backbone interact. energy: -0.036 local terms energy: -97.165074 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -339.856636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.856636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.317455 (E_RNA) where: Base-Base interactions energy: -242.623 where: short stacking energy: -106.608 Base-Backbone interact. energy: -0.004 local terms energy: -97.690821 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -8.412 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -31.984 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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -336.334140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.334140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.400675 (E_RNA) where: Base-Base interactions energy: -233.480 where: short stacking energy: -101.029 Base-Backbone interact. energy: -0.036 local terms energy: -102.884061 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -271.147192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.147192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.855080 (E_RNA) where: Base-Base interactions energy: -198.803 where: short stacking energy: -76.611 Base-Backbone interact. energy: -0.958 local terms energy: -84.093917 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: 0.023 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 12.708 (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: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -398.207226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.207226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.248405 (E_RNA) where: Base-Base interactions energy: -262.217 where: short stacking energy: -126.654 Base-Backbone interact. energy: -0.135 local terms energy: -135.896805 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -391.840462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.840462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.983327 (E_RNA) where: Base-Base interactions energy: -267.564 where: short stacking energy: -125.958 Base-Backbone interact. energy: -0.001 local terms energy: -124.418612 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -377.899398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.899398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.035979 (E_RNA) where: Base-Base interactions energy: -254.591 where: short stacking energy: -117.338 Base-Backbone interact. energy: -0.001 local terms energy: -123.444844 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -374.503767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.503767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.529062 (E_RNA) where: Base-Base interactions energy: -255.054 where: short stacking energy: -111.026 Base-Backbone interact. energy: 1.361 local terms energy: -120.836445 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -37.350 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: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -366.529419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.529419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.728047 (E_RNA) where: Base-Base interactions energy: -243.596 where: short stacking energy: -105.984 Base-Backbone interact. energy: -0.029 local terms energy: -123.103715 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -33.914 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: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -348.474291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.474291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.607576 (E_RNA) where: Base-Base interactions energy: -235.891 where: short stacking energy: -97.006 Base-Backbone interact. energy: -0.029 local terms energy: -112.688428 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -350.035065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.035065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.290443 (E_RNA) where: Base-Base interactions energy: -243.050 where: short stacking energy: -104.919 Base-Backbone interact. energy: -0.215 local terms energy: -107.025036 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -353.674773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.674773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.728733 (E_RNA) where: Base-Base interactions energy: -248.298 where: short stacking energy: -111.768 Base-Backbone interact. energy: -0.000 local terms energy: -105.430072 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -333.979892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.979892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.439595 (E_RNA) where: Base-Base interactions energy: -228.039 where: short stacking energy: -91.001 Base-Backbone interact. energy: -0.042 local terms energy: -106.358124 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -30.681 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: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -291.890867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.890867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.021821 (E_RNA) where: Base-Base interactions energy: -211.611 where: short stacking energy: -90.799 Base-Backbone interact. energy: -0.712 local terms energy: -93.699007 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 14.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -392.789421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.789421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.058373 (E_RNA) where: Base-Base interactions energy: -257.730 where: short stacking energy: -120.877 Base-Backbone interact. energy: -2.680 local terms energy: -132.649210 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -385.397083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.397083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.669550 (E_RNA) where: Base-Base interactions energy: -264.656 where: short stacking energy: -120.771 Base-Backbone interact. energy: -0.136 local terms energy: -120.877123 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -35.009 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: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -380.730238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.730238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.966121 (E_RNA) where: Base-Base interactions energy: -252.811 where: short stacking energy: -109.890 Base-Backbone interact. energy: -0.002 local terms energy: -128.152693 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -373.832997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.832997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.097958 (E_RNA) where: Base-Base interactions energy: -249.493 where: short stacking energy: -105.872 Base-Backbone interact. energy: -0.001 local terms energy: -124.603805 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -356.844133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.844133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.306620 (E_RNA) where: Base-Base interactions energy: -244.860 where: short stacking energy: -111.158 Base-Backbone interact. energy: -0.131 local terms energy: -112.315238 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -31.239 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: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -357.411681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.411681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.711155 (E_RNA) where: Base-Base interactions energy: -241.097 where: short stacking energy: -108.131 Base-Backbone interact. energy: -0.000 local terms energy: -116.614148 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -33.842 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: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -351.862514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.862514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.024357 (E_RNA) where: Base-Base interactions energy: -235.060 where: short stacking energy: -108.942 Base-Backbone interact. energy: -0.163 local terms energy: -116.801231 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -33.163 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: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -342.575579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.575579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.616031 (E_RNA) where: Base-Base interactions energy: -235.330 where: short stacking energy: -99.644 Base-Backbone interact. energy: -0.243 local terms energy: -107.043145 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -340.035233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.035233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.138681 (E_RNA) where: Base-Base interactions energy: -233.115 where: short stacking energy: -97.124 Base-Backbone interact. energy: -0.079 local terms energy: -106.944535 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -332.171859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.171859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.283448 (E_RNA) where: Base-Base interactions energy: -227.585 where: short stacking energy: -97.190 Base-Backbone interact. energy: -0.014 local terms energy: -104.684562 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -393.391606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.391606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.886371 (E_RNA) where: Base-Base interactions energy: -267.799 where: short stacking energy: -128.491 Base-Backbone interact. energy: -0.013 local terms energy: -126.073848 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -39.689 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: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -385.994380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.994380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.999855 (E_RNA) where: Base-Base interactions energy: -268.438 where: short stacking energy: -126.185 Base-Backbone interact. energy: -0.040 local terms energy: -117.522371 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -36.813 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: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -382.151998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.151998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.313111 (E_RNA) where: Base-Base interactions energy: -258.256 where: short stacking energy: -110.847 Base-Backbone interact. energy: -0.003 local terms energy: -124.053821 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -34.441 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: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -372.814318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.814318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.994716 (E_RNA) where: Base-Base interactions energy: -255.198 where: short stacking energy: -110.367 Base-Backbone interact. energy: -0.015 local terms energy: -117.781703 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -32.318 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: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -356.275987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.275987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.367046 (E_RNA) where: Base-Base interactions energy: -239.680 where: short stacking energy: -107.292 Base-Backbone interact. energy: 1.437 local terms energy: -118.124399 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -363.099801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.099801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.673999 (E_RNA) where: Base-Base interactions energy: -252.413 where: short stacking energy: -101.836 Base-Backbone interact. energy: -0.507 local terms energy: -110.753527 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -31.142 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: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -356.526415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.526415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.880763 (E_RNA) where: Base-Base interactions energy: -240.797 where: short stacking energy: -107.745 Base-Backbone interact. energy: -0.124 local terms energy: -115.960017 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -340.530062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.530062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.030755 (E_RNA) where: Base-Base interactions energy: -235.826 where: short stacking energy: -107.991 Base-Backbone interact. energy: -0.036 local terms energy: -105.169009 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -30.461 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: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -315.432395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.432395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.577928 (E_RNA) where: Base-Base interactions energy: -217.186 where: short stacking energy: -81.907 Base-Backbone interact. energy: -0.241 local terms energy: -98.151254 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -23.166 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: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -304.163997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.163997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.845076 (E_RNA) where: Base-Base interactions energy: -216.094 where: short stacking energy: -96.608 Base-Backbone interact. energy: -0.014 local terms energy: -88.737021 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -27.147 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: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -394.230208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.230208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.276568 (E_RNA) where: Base-Base interactions energy: -266.176 where: short stacking energy: -116.942 Base-Backbone interact. energy: -1.279 local terms energy: -126.821505 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -395.803966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.803966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.969566 (E_RNA) where: Base-Base interactions energy: -264.285 where: short stacking energy: -122.480 Base-Backbone interact. energy: -0.802 local terms energy: -130.882021 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -369.824437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.824437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.975682 (E_RNA) where: Base-Base interactions energy: -249.886 where: short stacking energy: -105.517 Base-Backbone interact. energy: -0.043 local terms energy: -120.046539 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -363.976759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.976759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.430727 (E_RNA) where: Base-Base interactions energy: -255.345 where: short stacking energy: -109.782 Base-Backbone interact. energy: -0.003 local terms energy: -109.082615 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -32.772 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: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -359.712972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.712972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.817119 (E_RNA) where: Base-Base interactions energy: -259.165 where: short stacking energy: -110.695 Base-Backbone interact. energy: -0.205 local terms energy: -100.447325 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -12.369 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -32.900 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: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -361.135532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.135532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.208951 (E_RNA) where: Base-Base interactions energy: -248.513 where: short stacking energy: -108.365 Base-Backbone interact. energy: -0.341 local terms energy: -112.354178 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -28.863 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: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -340.427116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.427116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.320902 (E_RNA) where: Base-Base interactions energy: -219.935 where: short stacking energy: -97.890 Base-Backbone interact. energy: 2.979 local terms energy: -124.364748 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -31.017 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: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -328.334583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.334583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.672154 (E_RNA) where: Base-Base interactions energy: -218.560 where: short stacking energy: -92.730 Base-Backbone interact. energy: -0.714 local terms energy: -109.398147 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -33.138 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: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -314.642271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.642271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.017473 (E_RNA) where: Base-Base interactions energy: -218.383 where: short stacking energy: -98.718 Base-Backbone interact. energy: -0.074 local terms energy: -96.560554 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -330.716597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.716597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.163387 (E_RNA) where: Base-Base interactions energy: -232.243 where: short stacking energy: -102.831 Base-Backbone interact. energy: 0.023 local terms energy: -98.942671 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -31.759 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: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -396.053102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.053102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.387574 (E_RNA) where: Base-Base interactions energy: -263.828 where: short stacking energy: -117.124 Base-Backbone interact. energy: -0.010 local terms energy: -132.549189 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -38.232 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: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -377.184892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.184892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.435247 (E_RNA) where: Base-Base interactions energy: -252.891 where: short stacking energy: -119.386 Base-Backbone interact. energy: -0.338 local terms energy: -124.206113 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -388.611302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.611302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.797882 (E_RNA) where: Base-Base interactions energy: -264.324 where: short stacking energy: -121.391 Base-Backbone interact. energy: -0.509 local terms energy: -123.965263 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -375.109447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.109447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.163649 (E_RNA) where: Base-Base interactions energy: -261.435 where: short stacking energy: -124.944 Base-Backbone interact. energy: 0.650 local terms energy: -114.378570 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -11.916 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -358.668496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.668496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.273682 (E_RNA) where: Base-Base interactions energy: -248.952 where: short stacking energy: -107.178 Base-Backbone interact. energy: -0.038 local terms energy: -110.284347 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -32.795 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: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -353.325712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.325712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.417493 (E_RNA) where: Base-Base interactions energy: -237.642 where: short stacking energy: -99.801 Base-Backbone interact. energy: -0.004 local terms energy: -115.771558 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -369.064364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.064364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.158171 (E_RNA) where: Base-Base interactions energy: -253.313 where: short stacking energy: -116.387 Base-Backbone interact. energy: -0.242 local terms energy: -115.603538 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -331.616750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.616750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.696015 (E_RNA) where: Base-Base interactions energy: -221.850 where: short stacking energy: -92.645 Base-Backbone interact. energy: -0.401 local terms energy: -109.444764 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -329.345202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.345202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.060300 (E_RNA) where: Base-Base interactions energy: -235.097 where: short stacking energy: -102.512 Base-Backbone interact. energy: -0.072 local terms energy: -94.890456 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -29.913 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: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -321.102248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.102248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.206751 (E_RNA) where: Base-Base interactions energy: -221.058 where: short stacking energy: -86.205 Base-Backbone interact. energy: 1.706 local terms energy: -101.855118 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -398.650340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.650340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.776409 (E_RNA) where: Base-Base interactions energy: -274.003 where: short stacking energy: -122.577 Base-Backbone interact. energy: -1.349 local terms energy: -123.424343 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -384.165121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.165121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.265342 (E_RNA) where: Base-Base interactions energy: -259.842 where: short stacking energy: -116.084 Base-Backbone interact. energy: -0.099 local terms energy: -124.323916 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -36.573 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: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -380.753927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.753927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.845960 (E_RNA) where: Base-Base interactions energy: -253.853 where: short stacking energy: -117.096 Base-Backbone interact. energy: -0.587 local terms energy: -126.406327 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -378.930858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.930858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.028480 (E_RNA) where: Base-Base interactions energy: -256.055 where: short stacking energy: -120.680 Base-Backbone interact. energy: -0.726 local terms energy: -122.248103 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -368.418950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.418950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.698021 (E_RNA) where: Base-Base interactions energy: -251.618 where: short stacking energy: -113.628 Base-Backbone interact. energy: -0.032 local terms energy: -117.047944 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -29.595 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: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -342.829605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.829605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.034474 (E_RNA) where: Base-Base interactions energy: -239.310 where: short stacking energy: -111.476 Base-Backbone interact. energy: -0.030 local terms energy: -103.695050 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -29.320 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: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -355.096571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.096571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.180778 (E_RNA) where: Base-Base interactions energy: -246.692 where: short stacking energy: -113.293 Base-Backbone interact. energy: -0.022 local terms energy: -108.466846 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -32.618 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: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -360.139540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.139540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.610491 (E_RNA) where: Base-Base interactions energy: -241.315 where: short stacking energy: -114.865 Base-Backbone interact. energy: -0.613 local terms energy: -118.682543 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -34.303 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: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -333.393858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.393858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.470566 (E_RNA) where: Base-Base interactions energy: -241.360 where: short stacking energy: -98.197 Base-Backbone interact. energy: 0.444 local terms energy: -92.554195 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -327.774357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.774357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.996981 (E_RNA) where: Base-Base interactions energy: -224.944 where: short stacking energy: -95.856 Base-Backbone interact. energy: -0.008 local terms energy: -103.044691 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -394.090525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.090525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.188582 (E_RNA) where: Base-Base interactions energy: -273.193 where: short stacking energy: -125.704 Base-Backbone interact. energy: -0.551 local terms energy: -120.444573 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -385.833845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.833845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.246325 (E_RNA) where: Base-Base interactions energy: -260.988 where: short stacking energy: -120.512 Base-Backbone interact. energy: -0.286 local terms energy: -124.972294 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -357.479749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.479749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.798396 (E_RNA) where: Base-Base interactions energy: -240.287 where: short stacking energy: -97.796 Base-Backbone interact. energy: 0.405 local terms energy: -117.916423 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -32.650 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: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -372.144093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.144093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.262795 (E_RNA) where: Base-Base interactions energy: -251.986 where: short stacking energy: -115.661 Base-Backbone interact. energy: -0.078 local terms energy: -120.198634 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -36.615 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: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -360.180930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.180930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.225476 (E_RNA) where: Base-Base interactions energy: -252.024 where: short stacking energy: -111.380 Base-Backbone interact. energy: -0.003 local terms energy: -108.198249 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -365.039113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.039113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.710962 (E_RNA) where: Base-Base interactions energy: -247.951 where: short stacking energy: -113.739 Base-Backbone interact. energy: -0.210 local terms energy: -117.550114 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -36.321 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: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -334.840345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.840345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.797439 (E_RNA) where: Base-Base interactions energy: -234.099 where: short stacking energy: -102.846 Base-Backbone interact. energy: 1.513 local terms energy: -103.210849 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -30.855 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: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -334.600943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.600943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.929282 (E_RNA) where: Base-Base interactions energy: -220.176 where: short stacking energy: -98.012 Base-Backbone interact. energy: -1.514 local terms energy: -113.239740 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -28.169 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: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -331.138734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.138734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.447958 (E_RNA) where: Base-Base interactions energy: -223.594 where: short stacking energy: -96.336 Base-Backbone interact. energy: -0.451 local terms energy: -107.402125 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -28.369 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -318.954629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.954629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.288619 (E_RNA) where: Base-Base interactions energy: -216.216 where: short stacking energy: -88.521 Base-Backbone interact. energy: -1.186 local terms energy: -101.886068 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -25.968 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: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -395.227294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.227294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.512473 (E_RNA) where: Base-Base interactions energy: -275.123 where: short stacking energy: -116.365 Base-Backbone interact. energy: -0.470 local terms energy: -119.919532 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -384.652837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.652837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.849494 (E_RNA) where: Base-Base interactions energy: -262.418 where: short stacking energy: -114.924 Base-Backbone interact. energy: -0.593 local terms energy: -121.838345 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -38.016 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: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -381.611849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.611849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.710814 (E_RNA) where: Base-Base interactions energy: -255.663 where: short stacking energy: -119.130 Base-Backbone interact. energy: -0.631 local terms energy: -125.416475 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -370.571477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.571477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.086723 (E_RNA) where: Base-Base interactions energy: -252.819 where: short stacking energy: -116.659 Base-Backbone interact. energy: -0.902 local terms energy: -117.365146 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -30.169 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: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -364.174491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.174491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.311687 (E_RNA) where: Base-Base interactions energy: -247.782 where: short stacking energy: -109.862 Base-Backbone interact. energy: -0.000 local terms energy: -116.529099 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -345.838101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.838101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.854573 (E_RNA) where: Base-Base interactions energy: -247.090 where: short stacking energy: -108.707 Base-Backbone interact. energy: -1.021 local terms energy: -97.744238 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -352.829958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.829958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.958130 (E_RNA) where: Base-Base interactions energy: -242.242 where: short stacking energy: -108.115 Base-Backbone interact. energy: -0.065 local terms energy: -110.650286 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -338.667254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.667254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.200656 (E_RNA) where: Base-Base interactions energy: -231.775 where: short stacking energy: -99.554 Base-Backbone interact. energy: 0.218 local terms energy: -107.643713 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -27.495 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: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -323.140029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.140029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.988962 (E_RNA) where: Base-Base interactions energy: -211.085 where: short stacking energy: -88.665 Base-Backbone interact. energy: -0.881 local terms energy: -112.022681 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -28.793 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: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -318.257606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.257606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.412833 (E_RNA) where: Base-Base interactions energy: -217.201 where: short stacking energy: -95.816 Base-Backbone interact. energy: 0.387 local terms energy: -101.598645 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -27.581 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -391.915311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.915311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.151461 (E_RNA) where: Base-Base interactions energy: -258.154 where: short stacking energy: -115.075 Base-Backbone interact. energy: -0.199 local terms energy: -133.798395 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -386.449054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.449054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.489044 (E_RNA) where: Base-Base interactions energy: -257.764 where: short stacking energy: -113.336 Base-Backbone interact. energy: -0.072 local terms energy: -128.652919 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -381.415585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.415585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.631678 (E_RNA) where: Base-Base interactions energy: -260.286 where: short stacking energy: -119.916 Base-Backbone interact. energy: -0.525 local terms energy: -120.820854 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -38.930 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: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -380.120853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.120853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.234908 (E_RNA) where: Base-Base interactions energy: -256.148 where: short stacking energy: -111.436 Base-Backbone interact. energy: -0.045 local terms energy: -124.041314 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -360.835321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.835321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.429866 (E_RNA) where: Base-Base interactions energy: -249.572 where: short stacking energy: -119.617 Base-Backbone interact. energy: -0.003 local terms energy: -111.854362 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -37.061 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: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -360.913753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.913753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.153837 (E_RNA) where: Base-Base interactions energy: -250.459 where: short stacking energy: -104.202 Base-Backbone interact. energy: -0.147 local terms energy: -110.547812 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -36.688 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: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -349.514361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.514361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.119734 (E_RNA) where: Base-Base interactions energy: -238.955 where: short stacking energy: -106.219 Base-Backbone interact. energy: -0.004 local terms energy: -111.160614 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -29.784 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: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -329.616347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.616347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.884890 (E_RNA) where: Base-Base interactions energy: -226.900 where: short stacking energy: -100.271 Base-Backbone interact. energy: -0.607 local terms energy: -102.378569 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -31.427 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: 63 Temperature: 1.300000 Total energy: -336.939450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.939450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.153199 (E_RNA) where: Base-Base interactions energy: -225.790 where: short stacking energy: -101.106 Base-Backbone interact. energy: -0.067 local terms energy: -111.295744 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -319.828942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.828942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.125772 (E_RNA) where: Base-Base interactions energy: -221.702 where: short stacking energy: -95.394 Base-Backbone interact. energy: -0.154 local terms energy: -98.269683 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -27.314 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: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -397.268123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.268123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.345030 (E_RNA) where: Base-Base interactions energy: -270.291 where: short stacking energy: -120.436 Base-Backbone interact. energy: -0.005 local terms energy: -127.048772 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -385.951313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.951313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.197106 (E_RNA) where: Base-Base interactions energy: -254.507 where: short stacking energy: -119.498 Base-Backbone interact. energy: -0.407 local terms energy: -131.282865 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -373.883503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.883503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.268339 (E_RNA) where: Base-Base interactions energy: -258.817 where: short stacking energy: -115.365 Base-Backbone interact. energy: -0.021 local terms energy: -115.430441 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -364.462244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.462244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.240999 (E_RNA) where: Base-Base interactions energy: -243.850 where: short stacking energy: -108.869 Base-Backbone interact. energy: -3.322 local terms energy: -118.069296 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -38.028 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: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -355.254917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.254917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.566461 (E_RNA) where: Base-Base interactions energy: -237.083 where: short stacking energy: -110.305 Base-Backbone interact. energy: -0.007 local terms energy: -118.475907 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -354.604302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.604302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.960851 (E_RNA) where: Base-Base interactions energy: -238.389 where: short stacking energy: -108.266 Base-Backbone interact. energy: -1.079 local terms energy: -115.493221 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -371.912794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.912794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.072204 (E_RNA) where: Base-Base interactions energy: -251.755 where: short stacking energy: -110.379 Base-Backbone interact. energy: -0.100 local terms energy: -120.217839 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -35.601 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: 64 Temperature: 1.250000 Total energy: -340.652080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.652080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.778039 (E_RNA) where: Base-Base interactions energy: -234.571 where: short stacking energy: -100.374 Base-Backbone interact. energy: -0.727 local terms energy: -105.480027 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -336.642121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.642121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.990924 (E_RNA) where: Base-Base interactions energy: -226.146 where: short stacking energy: -101.292 Base-Backbone interact. energy: -0.038 local terms energy: -110.807361 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -36.444 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: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -321.439536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.439536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.601619 (E_RNA) where: Base-Base interactions energy: -232.245 where: short stacking energy: -99.614 Base-Backbone interact. energy: -0.063 local terms energy: -89.292946 where: bonds (distance) C4'-P energy: -8.637 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -27.636 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: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -397.574561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.574561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.816405 (E_RNA) where: Base-Base interactions energy: -276.462 where: short stacking energy: -117.281 Base-Backbone interact. energy: -0.157 local terms energy: -121.197751 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -36.077 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: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -387.483339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.483339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.521520 (E_RNA) where: Base-Base interactions energy: -262.911 where: short stacking energy: -115.297 Base-Backbone interact. energy: -1.128 local terms energy: -123.483119 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -373.847187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.847187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.112351 (E_RNA) where: Base-Base interactions energy: -253.937 where: short stacking energy: -111.196 Base-Backbone interact. energy: 0.623 local terms energy: -120.798675 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -29.156 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -369.290529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.290529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.351243 (E_RNA) where: Base-Base interactions energy: -255.425 where: short stacking energy: -107.880 Base-Backbone interact. energy: -0.985 local terms energy: -112.941837 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -367.532621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.532621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.584429 (E_RNA) where: Base-Base interactions energy: -257.512 where: short stacking energy: -112.620 Base-Backbone interact. energy: -0.300 local terms energy: -109.771909 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -349.824326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.824326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.554114 (E_RNA) where: Base-Base interactions energy: -245.035 where: short stacking energy: -107.589 Base-Backbone interact. energy: -0.081 local terms energy: -105.437805 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -359.852185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.852185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.169198 (E_RNA) where: Base-Base interactions energy: -256.966 where: short stacking energy: -114.731 Base-Backbone interact. energy: -0.206 local terms energy: -102.996944 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -6.296 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -342.521111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.521111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.964354 (E_RNA) where: Base-Base interactions energy: -234.129 where: short stacking energy: -103.101 Base-Backbone interact. energy: -0.093 local terms energy: -108.742361 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -32.942 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: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -342.445485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.445485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.538215 (E_RNA) where: Base-Base interactions energy: -226.209 where: short stacking energy: -96.830 Base-Backbone interact. energy: -0.054 local terms energy: -116.275709 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -321.115107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.115107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.581297 (E_RNA) where: Base-Base interactions energy: -227.321 where: short stacking energy: -106.084 Base-Backbone interact. energy: -0.265 local terms energy: -93.994778 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -27.807 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: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -389.298547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.298547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.554645 (E_RNA) where: Base-Base interactions energy: -255.881 where: short stacking energy: -119.302 Base-Backbone interact. energy: -0.610 local terms energy: -133.063837 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -394.457044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.457044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.580127 (E_RNA) where: Base-Base interactions energy: -276.897 where: short stacking energy: -125.428 Base-Backbone interact. energy: -0.003 local terms energy: -117.680392 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -33.315 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: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -382.396903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.396903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.424832 (E_RNA) where: Base-Base interactions energy: -257.248 where: short stacking energy: -117.568 Base-Backbone interact. energy: -0.037 local terms energy: -125.139093 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -32.769 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: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -382.218190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.218190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.585965 (E_RNA) where: Base-Base interactions energy: -254.355 where: short stacking energy: -116.354 Base-Backbone interact. energy: -0.218 local terms energy: -128.012793 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -367.933927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.933927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.084140 (E_RNA) where: Base-Base interactions energy: -259.276 where: short stacking energy: -111.272 Base-Backbone interact. energy: -0.212 local terms energy: -108.596252 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -37.282 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: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -354.693277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.693277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.105668 (E_RNA) where: Base-Base interactions energy: -240.910 where: short stacking energy: -111.577 Base-Backbone interact. energy: -0.012 local terms energy: -114.184171 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -34.090 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: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -359.044120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.044120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.096208 (E_RNA) where: Base-Base interactions energy: -245.348 where: short stacking energy: -109.183 Base-Backbone interact. energy: -0.031 local terms energy: -113.717785 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -345.265958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.265958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.378433 (E_RNA) where: Base-Base interactions energy: -238.736 where: short stacking energy: -108.333 Base-Backbone interact. energy: -0.133 local terms energy: -106.509387 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -325.345253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.345253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.969755 (E_RNA) where: Base-Base interactions energy: -230.180 where: short stacking energy: -99.802 Base-Backbone interact. energy: -0.350 local terms energy: -95.439565 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -28.869 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: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -333.489497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.489497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.726834 (E_RNA) where: Base-Base interactions energy: -227.228 where: short stacking energy: -96.938 Base-Backbone interact. energy: -0.702 local terms energy: -105.796379 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -30.667 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: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -395.480297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.480297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.593645 (E_RNA) where: Base-Base interactions energy: -268.351 where: short stacking energy: -120.242 Base-Backbone interact. energy: -0.482 local terms energy: -126.760422 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -37.556 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: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -384.978092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.978092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.068031 (E_RNA) where: Base-Base interactions energy: -264.142 where: short stacking energy: -121.769 Base-Backbone interact. energy: -0.022 local terms energy: -120.903717 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -377.401493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.401493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.482618 (E_RNA) where: Base-Base interactions energy: -259.592 where: short stacking energy: -115.232 Base-Backbone interact. energy: -0.067 local terms energy: -117.823543 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -374.157100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.157100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.288159 (E_RNA) where: Base-Base interactions energy: -249.569 where: short stacking energy: -112.299 Base-Backbone interact. energy: -0.001 local terms energy: -124.718725 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -358.815599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.815599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.942961 (E_RNA) where: Base-Base interactions energy: -246.636 where: short stacking energy: -105.547 Base-Backbone interact. energy: -0.014 local terms energy: -112.292223 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -30.255 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: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -356.862010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.862010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.940991 (E_RNA) where: Base-Base interactions energy: -251.764 where: short stacking energy: -99.631 Base-Backbone interact. energy: -0.040 local terms energy: -105.137290 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -346.093049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.093049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.404872 (E_RNA) where: Base-Base interactions energy: -240.519 where: short stacking energy: -111.298 Base-Backbone interact. energy: -0.299 local terms energy: -105.587364 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -332.716035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.716035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.784074 (E_RNA) where: Base-Base interactions energy: -222.301 where: short stacking energy: -97.310 Base-Backbone interact. energy: -0.437 local terms energy: -110.046251 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -335.340465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.340465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.942232 (E_RNA) where: Base-Base interactions energy: -235.938 where: short stacking energy: -104.741 Base-Backbone interact. energy: -0.120 local terms energy: -99.883382 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -320.765011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.765011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.063137 (E_RNA) where: Base-Base interactions energy: -224.662 where: short stacking energy: -100.976 Base-Backbone interact. energy: -0.516 local terms energy: -95.884963 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -29.392 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: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -386.870721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.870721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.030328 (E_RNA) where: Base-Base interactions energy: -258.278 where: short stacking energy: -120.405 Base-Backbone interact. energy: -0.567 local terms energy: -128.185681 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -375.835960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.835960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.876137 (E_RNA) where: Base-Base interactions energy: -261.367 where: short stacking energy: -115.446 Base-Backbone interact. energy: 0.809 local terms energy: -115.318498 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -368.264152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.264152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.410058 (E_RNA) where: Base-Base interactions energy: -254.047 where: short stacking energy: -113.912 Base-Backbone interact. energy: -0.105 local terms energy: -114.258498 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -378.072425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.072425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.219605 (E_RNA) where: Base-Base interactions energy: -252.786 where: short stacking energy: -108.885 Base-Backbone interact. energy: -0.001 local terms energy: -125.432656 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -34.785 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: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -360.070920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.070920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.136659 (E_RNA) where: Base-Base interactions energy: -238.961 where: short stacking energy: -110.167 Base-Backbone interact. energy: -0.015 local terms energy: -121.160535 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -355.219373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.219373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.521475 (E_RNA) where: Base-Base interactions energy: -244.736 where: short stacking energy: -102.627 Base-Backbone interact. energy: -1.042 local terms energy: -109.743276 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -28.878 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -343.666420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.666420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.949949 (E_RNA) where: Base-Base interactions energy: -234.371 where: short stacking energy: -92.833 Base-Backbone interact. energy: -0.752 local terms energy: -108.827853 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -338.538553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.538553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.969450 (E_RNA) where: Base-Base interactions energy: -230.440 where: short stacking energy: -101.305 Base-Backbone interact. energy: -0.682 local terms energy: -107.846637 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -29.635 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: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -331.995080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.995080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.114644 (E_RNA) where: Base-Base interactions energy: -230.251 where: short stacking energy: -104.879 Base-Backbone interact. energy: -0.004 local terms energy: -101.859507 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -337.699695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.699695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.873170 (E_RNA) where: Base-Base interactions energy: -228.108 where: short stacking energy: -92.391 Base-Backbone interact. energy: 0.518 local terms energy: -110.282658 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -29.428 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -384.351617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.351617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.752308 (E_RNA) where: Base-Base interactions energy: -255.912 where: short stacking energy: -122.268 Base-Backbone interact. energy: -0.035 local terms energy: -128.805055 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -392.955912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.955912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.985878 (E_RNA) where: Base-Base interactions energy: -269.187 where: short stacking energy: -126.363 Base-Backbone interact. energy: -0.218 local terms energy: -123.580765 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -373.590017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.590017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.819802 (E_RNA) where: Base-Base interactions energy: -256.612 where: short stacking energy: -108.029 Base-Backbone interact. energy: 0.037 local terms energy: -117.245463 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -367.383114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.383114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.637799 (E_RNA) where: Base-Base interactions energy: -242.207 where: short stacking energy: -102.652 Base-Backbone interact. energy: -0.654 local terms energy: -124.777101 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -32.306 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: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -356.457560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.457560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.667608 (E_RNA) where: Base-Base interactions energy: -237.110 where: short stacking energy: -100.439 Base-Backbone interact. energy: -0.683 local terms energy: -118.874517 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -355.424746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.424746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.711343 (E_RNA) where: Base-Base interactions energy: -242.783 where: short stacking energy: -110.664 Base-Backbone interact. energy: -0.126 local terms energy: -112.802592 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -356.994651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.994651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.406203 (E_RNA) where: Base-Base interactions energy: -244.151 where: short stacking energy: -110.019 Base-Backbone interact. energy: -0.024 local terms energy: -113.231064 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -343.395015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.395015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.474833 (E_RNA) where: Base-Base interactions energy: -246.906 where: short stacking energy: -103.458 Base-Backbone interact. energy: -0.049 local terms energy: -96.520016 where: bonds (distance) C4'-P energy: -9.053 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -343.024073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.024073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.136071 (E_RNA) where: Base-Base interactions energy: -231.979 where: short stacking energy: -97.616 Base-Backbone interact. energy: -1.254 local terms energy: -109.902824 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -30.486 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: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -337.431339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.431339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.619528 (E_RNA) where: Base-Base interactions energy: -229.341 where: short stacking energy: -108.641 Base-Backbone interact. energy: -0.247 local terms energy: -108.031460 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -35.658 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: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -387.513378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.513378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.863363 (E_RNA) where: Base-Base interactions energy: -268.665 where: short stacking energy: -121.418 Base-Backbone interact. energy: -0.785 local terms energy: -118.413053 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -32.898 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: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -383.176248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.176248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.221836 (E_RNA) where: Base-Base interactions energy: -261.269 where: short stacking energy: -118.508 Base-Backbone interact. energy: -0.004 local terms energy: -121.949180 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -383.680704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.680704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.741746 (E_RNA) where: Base-Base interactions energy: -264.544 where: short stacking energy: -116.525 Base-Backbone interact. energy: -0.073 local terms energy: -119.125616 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -32.328 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: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -368.376676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.376676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.463155 (E_RNA) where: Base-Base interactions energy: -250.961 where: short stacking energy: -111.790 Base-Backbone interact. energy: -0.033 local terms energy: -117.469425 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -364.928608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.928608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.229278 (E_RNA) where: Base-Base interactions energy: -239.968 where: short stacking energy: -109.262 Base-Backbone interact. energy: -1.152 local terms energy: -124.108952 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -369.438721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.438721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.532770 (E_RNA) where: Base-Base interactions energy: -248.849 where: short stacking energy: -110.269 Base-Backbone interact. energy: -0.090 local terms energy: -120.593327 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -345.931911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.931911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.044093 (E_RNA) where: Base-Base interactions energy: -241.189 where: short stacking energy: -109.637 Base-Backbone interact. energy: 0.304 local terms energy: -105.158424 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -337.745603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.745603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.122464 (E_RNA) where: Base-Base interactions energy: -229.112 where: short stacking energy: -99.198 Base-Backbone interact. energy: 0.113 local terms energy: -109.124057 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -27.899 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: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -325.203221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.203221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.351602 (E_RNA) where: Base-Base interactions energy: -221.255 where: short stacking energy: -89.702 Base-Backbone interact. energy: -0.191 local terms energy: -103.905304 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -316.801783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.801783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.185504 (E_RNA) where: Base-Base interactions energy: -214.529 where: short stacking energy: -90.917 Base-Backbone interact. energy: -0.033 local terms energy: -102.623647 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -33.415 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: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -379.449410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.449410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.711451 (E_RNA) where: Base-Base interactions energy: -259.588 where: short stacking energy: -117.724 Base-Backbone interact. energy: -1.717 local terms energy: -118.406151 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -36.200 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: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -391.583418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.583418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.681599 (E_RNA) where: Base-Base interactions energy: -264.006 where: short stacking energy: -116.085 Base-Backbone interact. energy: -1.649 local terms energy: -126.026301 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -384.458987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.458987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.598044 (E_RNA) where: Base-Base interactions energy: -269.425 where: short stacking energy: -110.015 Base-Backbone interact. energy: -0.242 local terms energy: -114.930658 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -372.093658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.093658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.215057 (E_RNA) where: Base-Base interactions energy: -257.248 where: short stacking energy: -113.442 Base-Backbone interact. energy: -0.011 local terms energy: -114.956315 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -33.486 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: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -357.899002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.899002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.123063 (E_RNA) where: Base-Base interactions energy: -250.765 where: short stacking energy: -112.900 Base-Backbone interact. energy: 3.895 local terms energy: -111.253079 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -30.840 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: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -351.568064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.568064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.926614 (E_RNA) where: Base-Base interactions energy: -237.634 where: short stacking energy: -106.610 Base-Backbone interact. energy: -0.002 local terms energy: -114.290732 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -340.233966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.233966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.438697 (E_RNA) where: Base-Base interactions energy: -239.658 where: short stacking energy: -100.885 Base-Backbone interact. energy: 0.326 local terms energy: -101.106515 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -28.027 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: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -330.033980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.033980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.724656 (E_RNA) where: Base-Base interactions energy: -223.592 where: short stacking energy: -97.354 Base-Backbone interact. energy: -0.086 local terms energy: -107.047205 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -29.363 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: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -344.865163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.865163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.938049 (E_RNA) where: Base-Base interactions energy: -239.865 where: short stacking energy: -100.639 Base-Backbone interact. energy: -0.111 local terms energy: -104.962559 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -327.581207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.581207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.389803 (E_RNA) where: Base-Base interactions energy: -230.817 where: short stacking energy: -104.422 Base-Backbone interact. energy: 1.013 local terms energy: -98.585369 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -10.022 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -37.130 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: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -386.082191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.082191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.172102 (E_RNA) where: Base-Base interactions energy: -261.498 where: short stacking energy: -113.247 Base-Backbone interact. energy: -1.151 local terms energy: -123.523183 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -388.590501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.590501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.670956 (E_RNA) where: Base-Base interactions energy: -255.913 where: short stacking energy: -116.886 Base-Backbone interact. energy: -0.116 local terms energy: -132.641849 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -377.736529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.736529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.825186 (E_RNA) where: Base-Base interactions energy: -254.676 where: short stacking energy: -109.749 Base-Backbone interact. energy: -0.283 local terms energy: -122.866166 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -31.736 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: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -379.667035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.667035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.822769 (E_RNA) where: Base-Base interactions energy: -265.630 where: short stacking energy: -122.495 Base-Backbone interact. energy: -0.002 local terms energy: -114.190730 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -364.086475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.086475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.404602 (E_RNA) where: Base-Base interactions energy: -239.976 where: short stacking energy: -103.116 Base-Backbone interact. energy: -0.044 local terms energy: -124.383958 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -30.918 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: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -353.560155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.560155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.934818 (E_RNA) where: Base-Base interactions energy: -242.721 where: short stacking energy: -112.701 Base-Backbone interact. energy: -0.023 local terms energy: -111.190572 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -36.333 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: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -360.157344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.157344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.239819 (E_RNA) where: Base-Base interactions energy: -247.573 where: short stacking energy: -110.440 Base-Backbone interact. energy: -0.001 local terms energy: -112.665987 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -334.317381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.317381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.370803 (E_RNA) where: Base-Base interactions energy: -238.543 where: short stacking energy: -97.960 Base-Backbone interact. energy: -0.197 local terms energy: -95.631613 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -335.818512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.818512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.957587 (E_RNA) where: Base-Base interactions energy: -223.902 where: short stacking energy: -98.404 Base-Backbone interact. energy: -0.834 local terms energy: -111.221481 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -327.594383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.594383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.875268 (E_RNA) where: Base-Base interactions energy: -227.501 where: short stacking energy: -98.575 Base-Backbone interact. energy: -0.003 local terms energy: -100.370569 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -31.785 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: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -388.038045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.038045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.266132 (E_RNA) where: Base-Base interactions energy: -260.389 where: short stacking energy: -111.455 Base-Backbone interact. energy: -0.554 local terms energy: -127.323766 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -382.675340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.675340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.874382 (E_RNA) where: Base-Base interactions energy: -262.293 where: short stacking energy: -120.676 Base-Backbone interact. energy: -0.001 local terms energy: -120.580063 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -34.344 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: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -370.843427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.843427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.939713 (E_RNA) where: Base-Base interactions energy: -252.504 where: short stacking energy: -113.117 Base-Backbone interact. energy: -0.001 local terms energy: -118.434703 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -34.955 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: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -371.529890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.529890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.543691 (E_RNA) where: Base-Base interactions energy: -245.651 where: short stacking energy: -104.289 Base-Backbone interact. energy: -0.079 local terms energy: -125.813434 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -371.534788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.534788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.672540 (E_RNA) where: Base-Base interactions energy: -249.245 where: short stacking energy: -106.982 Base-Backbone interact. energy: -0.329 local terms energy: -122.098157 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -31.357 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: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -366.722643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.722643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.884029 (E_RNA) where: Base-Base interactions energy: -248.259 where: short stacking energy: -114.605 Base-Backbone interact. energy: 0.807 local terms energy: -119.432267 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -37.720 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: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -352.793844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.793844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.228166 (E_RNA) where: Base-Base interactions energy: -248.492 where: short stacking energy: -108.577 Base-Backbone interact. energy: -0.233 local terms energy: -104.503315 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -31.846 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: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -342.880805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.880805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.230647 (E_RNA) where: Base-Base interactions energy: -235.970 where: short stacking energy: -103.366 Base-Backbone interact. energy: -0.164 local terms energy: -107.096610 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -31.675 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: 73 Temperature: 1.300000 Total energy: -331.284173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.284173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.495629 (E_RNA) where: Base-Base interactions energy: -238.479 where: short stacking energy: -99.843 Base-Backbone interact. energy: -0.227 local terms energy: -92.789665 where: bonds (distance) C4'-P energy: -9.993 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -322.651782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.651782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.952100 (E_RNA) where: Base-Base interactions energy: -230.602 where: short stacking energy: -100.628 Base-Backbone interact. energy: -0.621 local terms energy: -91.728522 where: bonds (distance) C4'-P energy: -9.708 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -31.063 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: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -397.199702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.199702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.230565 (E_RNA) where: Base-Base interactions energy: -272.153 where: short stacking energy: -121.010 Base-Backbone interact. energy: -0.042 local terms energy: -125.035178 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -34.239 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: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -383.365195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.365195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.365195 (E_RNA) where: Base-Base interactions energy: -266.075 where: short stacking energy: -120.284 Base-Backbone interact. energy: -1.022 local terms energy: -116.268621 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -374.152755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.152755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.390785 (E_RNA) where: Base-Base interactions energy: -248.862 where: short stacking energy: -103.929 Base-Backbone interact. energy: -0.432 local terms energy: -125.096858 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -374.713395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.713395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.921818 (E_RNA) where: Base-Base interactions energy: -253.689 where: short stacking energy: -109.417 Base-Backbone interact. energy: 0.745 local terms energy: -121.978149 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -363.655619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.655619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.102782 (E_RNA) where: Base-Base interactions energy: -247.389 where: short stacking energy: -106.143 Base-Backbone interact. energy: -0.002 local terms energy: -116.711780 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -360.558593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.558593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.763610 (E_RNA) where: Base-Base interactions energy: -239.082 where: short stacking energy: -112.005 Base-Backbone interact. energy: -0.009 local terms energy: -121.672748 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -36.052 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: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -344.581380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.581380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.778639 (E_RNA) where: Base-Base interactions energy: -236.945 where: short stacking energy: -108.143 Base-Backbone interact. energy: -0.007 local terms energy: -107.827012 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -323.981382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.981382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.338772 (E_RNA) where: Base-Base interactions energy: -217.298 where: short stacking energy: -91.393 Base-Backbone interact. energy: -0.078 local terms energy: -106.962520 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -335.664992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.664992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.015621 (E_RNA) where: Base-Base interactions energy: -230.022 where: short stacking energy: -104.169 Base-Backbone interact. energy: -0.448 local terms energy: -105.544811 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -33.156 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: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -311.904098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.904098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.408939 (E_RNA) where: Base-Base interactions energy: -203.853 where: short stacking energy: -94.525 Base-Backbone interact. energy: -0.442 local terms energy: -108.114548 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -395.751510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.751510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.837224 (E_RNA) where: Base-Base interactions energy: -271.363 where: short stacking energy: -121.945 Base-Backbone interact. energy: 2.015 local terms energy: -126.488813 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -391.846678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.846678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.910094 (E_RNA) where: Base-Base interactions energy: -265.178 where: short stacking energy: -117.105 Base-Backbone interact. energy: -0.001 local terms energy: -126.731343 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -35.790 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: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -388.254263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.254263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.275170 (E_RNA) where: Base-Base interactions energy: -265.319 where: short stacking energy: -122.628 Base-Backbone interact. energy: -0.241 local terms energy: -122.716066 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -371.683103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.683103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.712863 (E_RNA) where: Base-Base interactions energy: -252.944 where: short stacking energy: -108.079 Base-Backbone interact. energy: -0.743 local terms energy: -118.025302 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -368.181897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.181897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.240157 (E_RNA) where: Base-Base interactions energy: -247.133 where: short stacking energy: -107.575 Base-Backbone interact. energy: -0.017 local terms energy: -121.090090 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -347.026754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.026754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.286961 (E_RNA) where: Base-Base interactions energy: -234.294 where: short stacking energy: -107.518 Base-Backbone interact. energy: -0.691 local terms energy: -112.301904 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -32.420 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: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -355.555417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.555417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.876731 (E_RNA) where: Base-Base interactions energy: -243.339 where: short stacking energy: -110.390 Base-Backbone interact. energy: 0.133 local terms energy: -112.670207 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -33.923 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: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -346.895464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.895464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.204924 (E_RNA) where: Base-Base interactions energy: -236.276 where: short stacking energy: -104.244 Base-Backbone interact. energy: -0.960 local terms energy: -109.968972 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -29.266 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: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -349.232417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.232417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.684883 (E_RNA) where: Base-Base interactions energy: -232.456 where: short stacking energy: -98.797 Base-Backbone interact. energy: -0.160 local terms energy: -117.068555 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -333.005493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.005493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.336738 (E_RNA) where: Base-Base interactions energy: -226.117 where: short stacking energy: -93.661 Base-Backbone interact. energy: -0.350 local terms energy: -106.869250 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -28.379 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: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -389.271470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.271470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.297939 (E_RNA) where: Base-Base interactions energy: -269.946 where: short stacking energy: -124.975 Base-Backbone interact. energy: -0.300 local terms energy: -119.052103 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -394.041304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.041304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.190333 (E_RNA) where: Base-Base interactions energy: -271.204 where: short stacking energy: -123.471 Base-Backbone interact. energy: -0.594 local terms energy: -122.391371 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -376.620832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.620832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.639134 (E_RNA) where: Base-Base interactions energy: -256.926 where: short stacking energy: -118.427 Base-Backbone interact. energy: -0.049 local terms energy: -119.664255 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -369.523174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.523174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.735557 (E_RNA) where: Base-Base interactions energy: -245.876 where: short stacking energy: -112.645 Base-Backbone interact. energy: -0.001 local terms energy: -123.858393 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -361.649318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.649318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.740743 (E_RNA) where: Base-Base interactions energy: -245.705 where: short stacking energy: -113.111 Base-Backbone interact. energy: -0.851 local terms energy: -115.184782 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -357.014302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.014302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.318892 (E_RNA) where: Base-Base interactions energy: -245.735 where: short stacking energy: -108.494 Base-Backbone interact. energy: -0.410 local terms energy: -111.174482 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -358.038338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.038338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.061310 (E_RNA) where: Base-Base interactions energy: -247.753 where: short stacking energy: -102.922 Base-Backbone interact. energy: -0.001 local terms energy: -110.306855 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -347.444152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.444152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.233554 (E_RNA) where: Base-Base interactions energy: -242.374 where: short stacking energy: -109.445 Base-Backbone interact. energy: -0.106 local terms energy: -105.753393 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -35.264 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: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -314.556463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.556463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.795407 (E_RNA) where: Base-Base interactions energy: -224.406 where: short stacking energy: -97.655 Base-Backbone interact. energy: 0.387 local terms energy: -90.775698 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -25.277 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -311.146184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.146184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.722462 (E_RNA) where: Base-Base interactions energy: -210.482 where: short stacking energy: -89.133 Base-Backbone interact. energy: -0.027 local terms energy: -101.213216 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -394.706576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.706576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.065507 (E_RNA) where: Base-Base interactions energy: -263.452 where: short stacking energy: -121.635 Base-Backbone interact. energy: -0.049 local terms energy: -131.563669 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -35.767 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: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -385.716053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.716053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.912466 (E_RNA) where: Base-Base interactions energy: -268.752 where: short stacking energy: -127.402 Base-Backbone interact. energy: -0.820 local terms energy: -116.339475 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -380.141587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.141587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.271812 (E_RNA) where: Base-Base interactions energy: -261.628 where: short stacking energy: -115.474 Base-Backbone interact. energy: -0.561 local terms energy: -118.083387 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -361.401800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.401800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.782854 (E_RNA) where: Base-Base interactions energy: -242.227 where: short stacking energy: -102.077 Base-Backbone interact. energy: -0.062 local terms energy: -119.493979 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -369.934399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.934399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.343100 (E_RNA) where: Base-Base interactions energy: -255.428 where: short stacking energy: -112.687 Base-Backbone interact. energy: -0.012 local terms energy: -114.903499 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -34.918 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: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -363.384455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.384455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.629275 (E_RNA) where: Base-Base interactions energy: -257.353 where: short stacking energy: -111.448 Base-Backbone interact. energy: -0.737 local terms energy: -105.539281 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -347.370543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.370543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.526784 (E_RNA) where: Base-Base interactions energy: -240.810 where: short stacking energy: -102.991 Base-Backbone interact. energy: -1.036 local terms energy: -105.681250 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -341.680857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.680857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.939417 (E_RNA) where: Base-Base interactions energy: -228.027 where: short stacking energy: -99.410 Base-Backbone interact. energy: -0.106 local terms energy: -113.806048 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -330.576451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.576451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.704472 (E_RNA) where: Base-Base interactions energy: -225.137 where: short stacking energy: -94.723 Base-Backbone interact. energy: -0.033 local terms energy: -105.535259 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -333.053061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.053061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.343794 (E_RNA) where: Base-Base interactions energy: -221.111 where: short stacking energy: -96.714 Base-Backbone interact. energy: -0.704 local terms energy: -111.529590 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -33.005 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: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -384.523647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.523647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.594956 (E_RNA) where: Base-Base interactions energy: -250.267 where: short stacking energy: -108.985 Base-Backbone interact. energy: -0.003 local terms energy: -134.325119 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -385.713070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.713070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.807604 (E_RNA) where: Base-Base interactions energy: -265.205 where: short stacking energy: -115.943 Base-Backbone interact. energy: -0.308 local terms energy: -120.294561 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -382.275904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.275904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.437663 (E_RNA) where: Base-Base interactions energy: -256.170 where: short stacking energy: -115.326 Base-Backbone interact. energy: -0.045 local terms energy: -126.223128 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -372.800093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.800093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.090965 (E_RNA) where: Base-Base interactions energy: -259.617 where: short stacking energy: -111.640 Base-Backbone interact. energy: -0.166 local terms energy: -113.307220 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -33.806 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: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -363.047092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.047092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.214368 (E_RNA) where: Base-Base interactions energy: -253.669 where: short stacking energy: -104.310 Base-Backbone interact. energy: 0.521 local terms energy: -110.066024 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -31.252 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: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -348.208823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.208823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.875269 (E_RNA) where: Base-Base interactions energy: -240.027 where: short stacking energy: -113.529 Base-Backbone interact. energy: 0.145 local terms energy: -108.993290 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -34.143 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: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -351.221717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.221717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.755781 (E_RNA) where: Base-Base interactions energy: -243.047 where: short stacking energy: -114.773 Base-Backbone interact. energy: -0.211 local terms energy: -108.497569 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -32.752 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: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -342.097296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.097296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.323526 (E_RNA) where: Base-Base interactions energy: -245.517 where: short stacking energy: -108.347 Base-Backbone interact. energy: -0.012 local terms energy: -96.794326 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -32.758 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: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -322.224492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.224492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.890527 (E_RNA) where: Base-Base interactions energy: -211.227 where: short stacking energy: -92.784 Base-Backbone interact. energy: 0.099 local terms energy: -111.762931 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -32.857 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: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -306.546712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.546712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.916643 (E_RNA) where: Base-Base interactions energy: -213.338 where: short stacking energy: -91.670 Base-Backbone interact. energy: -0.008 local terms energy: -93.570622 where: bonds (distance) C4'-P energy: -10.729 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -27.711 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: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -396.529544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.529544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.670247 (E_RNA) where: Base-Base interactions energy: -275.664 where: short stacking energy: -125.200 Base-Backbone interact. energy: -0.160 local terms energy: -120.846711 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -36.376 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: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -387.724638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.724638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.747950 (E_RNA) where: Base-Base interactions energy: -263.176 where: short stacking energy: -118.276 Base-Backbone interact. energy: -0.312 local terms energy: -124.260040 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -381.870178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.870178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.940335 (E_RNA) where: Base-Base interactions energy: -255.685 where: short stacking energy: -113.990 Base-Backbone interact. energy: -0.063 local terms energy: -126.191966 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -371.498938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.498938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.672718 (E_RNA) where: Base-Base interactions energy: -252.797 where: short stacking energy: -113.399 Base-Backbone interact. energy: -0.104 local terms energy: -118.771758 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -360.595454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.595454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.049696 (E_RNA) where: Base-Base interactions energy: -239.166 where: short stacking energy: -111.160 Base-Backbone interact. energy: -0.013 local terms energy: -121.871346 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -365.523605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.523605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.858543 (E_RNA) where: Base-Base interactions energy: -252.599 where: short stacking energy: -113.211 Base-Backbone interact. energy: -0.027 local terms energy: -113.232803 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -34.023 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: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -331.899420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.899420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.989672 (E_RNA) where: Base-Base interactions energy: -224.069 where: short stacking energy: -96.384 Base-Backbone interact. energy: -0.018 local terms energy: -107.902919 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -26.762 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -337.779225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.779225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.010274 (E_RNA) where: Base-Base interactions energy: -224.547 where: short stacking energy: -95.340 Base-Backbone interact. energy: -0.061 local terms energy: -113.402240 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -31.903 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: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -338.484324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.484324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.156076 (E_RNA) where: Base-Base interactions energy: -228.634 where: short stacking energy: -90.260 Base-Backbone interact. energy: -0.021 local terms energy: -110.501953 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -32.391 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: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -323.821827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.821827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.387832 (E_RNA) where: Base-Base interactions energy: -232.834 where: short stacking energy: -101.065 Base-Backbone interact. energy: -0.526 local terms energy: -91.027793 where: bonds (distance) C4'-P energy: -8.344 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -387.824129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.824129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.910151 (E_RNA) where: Base-Base interactions energy: -259.247 where: short stacking energy: -113.939 Base-Backbone interact. energy: -0.488 local terms energy: -128.176035 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -380.610192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.610192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.801766 (E_RNA) where: Base-Base interactions energy: -251.027 where: short stacking energy: -112.019 Base-Backbone interact. energy: -0.001 local terms energy: -129.773458 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -36.060 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: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -376.482928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.482928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.658092 (E_RNA) where: Base-Base interactions energy: -256.012 where: short stacking energy: -113.146 Base-Backbone interact. energy: -0.899 local terms energy: -119.746917 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -37.540 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: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -375.878781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.878781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.980536 (E_RNA) where: Base-Base interactions energy: -254.891 where: short stacking energy: -111.215 Base-Backbone interact. energy: 0.840 local terms energy: -121.929386 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -357.528512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.528512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.648459 (E_RNA) where: Base-Base interactions energy: -236.692 where: short stacking energy: -106.824 Base-Backbone interact. energy: -0.011 local terms energy: -120.945513 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -359.878452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.878452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.926023 (E_RNA) where: Base-Base interactions energy: -251.562 where: short stacking energy: -113.324 Base-Backbone interact. energy: -0.006 local terms energy: -108.358585 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -332.401924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.401924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.835278 (E_RNA) where: Base-Base interactions energy: -227.253 where: short stacking energy: -95.671 Base-Backbone interact. energy: -0.001 local terms energy: -105.581743 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -32.010 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: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -343.522667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.522667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.620604 (E_RNA) where: Base-Base interactions energy: -226.882 where: short stacking energy: -103.338 Base-Backbone interact. energy: -0.652 local terms energy: -116.086476 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -338.248652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.248652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.543739 (E_RNA) where: Base-Base interactions energy: -229.686 where: short stacking energy: -101.230 Base-Backbone interact. energy: -0.012 local terms energy: -108.845407 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -32.741 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: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -324.562974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.562974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.008315 (E_RNA) where: Base-Base interactions energy: -219.640 where: short stacking energy: -96.915 Base-Backbone interact. energy: -0.066 local terms energy: -105.302366 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -30.816 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: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -393.410965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.410965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.821624 (E_RNA) where: Base-Base interactions energy: -264.423 where: short stacking energy: -117.262 Base-Backbone interact. energy: -0.427 local terms energy: -128.971211 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -388.551748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.551748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.887564 (E_RNA) where: Base-Base interactions energy: -260.897 where: short stacking energy: -121.965 Base-Backbone interact. energy: -1.016 local terms energy: -126.974634 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -36.507 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: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -380.252422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.252422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.417413 (E_RNA) where: Base-Base interactions energy: -260.584 where: short stacking energy: -119.902 Base-Backbone interact. energy: -0.131 local terms energy: -119.703016 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -360.960400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.960400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.609874 (E_RNA) where: Base-Base interactions energy: -251.456 where: short stacking energy: -109.586 Base-Backbone interact. energy: -0.220 local terms energy: -109.933766 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -28.084 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: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -367.900145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.900145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.055229 (E_RNA) where: Base-Base interactions energy: -242.192 where: short stacking energy: -110.695 Base-Backbone interact. energy: -0.502 local terms energy: -125.361404 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -354.957092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.957092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.208982 (E_RNA) where: Base-Base interactions energy: -243.659 where: short stacking energy: -107.440 Base-Backbone interact. energy: 0.245 local terms energy: -111.795255 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -338.489285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.489285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.532750 (E_RNA) where: Base-Base interactions energy: -230.659 where: short stacking energy: -93.903 Base-Backbone interact. energy: -0.595 local terms energy: -107.278486 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -345.319368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.319368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.606651 (E_RNA) where: Base-Base interactions energy: -235.700 where: short stacking energy: -101.042 Base-Backbone interact. energy: -2.004 local terms energy: -107.903249 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -325.778992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.778992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.119450 (E_RNA) where: Base-Base interactions energy: -217.712 where: short stacking energy: -91.784 Base-Backbone interact. energy: -0.122 local terms energy: -108.285896 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -30.649 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: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -318.404962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.404962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.409265 (E_RNA) where: Base-Base interactions energy: -206.112 where: short stacking energy: -101.583 Base-Backbone interact. energy: -0.001 local terms energy: -113.296416 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -30.846 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: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -394.835667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.835667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.915757 (E_RNA) where: Base-Base interactions energy: -265.289 where: short stacking energy: -123.440 Base-Backbone interact. energy: 0.017 local terms energy: -129.643587 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -387.892981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.892981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.947831 (E_RNA) where: Base-Base interactions energy: -262.354 where: short stacking energy: -121.519 Base-Backbone interact. energy: -0.187 local terms energy: -125.407203 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -33.422 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: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -374.933939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.933939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.015071 (E_RNA) where: Base-Base interactions energy: -252.829 where: short stacking energy: -104.533 Base-Backbone interact. energy: -0.028 local terms energy: -122.157882 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -369.416643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.416643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.542101 (E_RNA) where: Base-Base interactions energy: -252.868 where: short stacking energy: -115.516 Base-Backbone interact. energy: -0.053 local terms energy: -116.621465 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -31.998 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -361.195972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.195972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.242289 (E_RNA) where: Base-Base interactions energy: -246.826 where: short stacking energy: -111.056 Base-Backbone interact. energy: -1.081 local terms energy: -113.334993 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -349.170707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.170707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.572624 (E_RNA) where: Base-Base interactions energy: -239.514 where: short stacking energy: -104.873 Base-Backbone interact. energy: 0.534 local terms energy: -110.592501 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -330.805926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.805926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.371861 (E_RNA) where: Base-Base interactions energy: -229.329 where: short stacking energy: -98.604 Base-Backbone interact. energy: -0.032 local terms energy: -102.011637 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -33.105 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: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -322.858611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.858611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.197038 (E_RNA) where: Base-Base interactions energy: -222.293 where: short stacking energy: -98.867 Base-Backbone interact. energy: -0.098 local terms energy: -100.805900 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -25.891 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: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -336.425104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.425104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.008391 (E_RNA) where: Base-Base interactions energy: -229.308 where: short stacking energy: -102.359 Base-Backbone interact. energy: -0.242 local terms energy: -107.458534 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -324.752828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.752828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.949858 (E_RNA) where: Base-Base interactions energy: -232.184 where: short stacking energy: -100.363 Base-Backbone interact. energy: -0.636 local terms energy: -92.130661 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -7.505 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -32.611 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: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -403.280347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.280347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.528437 (E_RNA) where: Base-Base interactions energy: -274.295 where: short stacking energy: -126.484 Base-Backbone interact. energy: -0.835 local terms energy: -128.398261 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -386.055782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.055782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.088716 (E_RNA) where: Base-Base interactions energy: -263.401 where: short stacking energy: -117.156 Base-Backbone interact. energy: -0.001 local terms energy: -122.686892 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -366.456086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.456086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.722666 (E_RNA) where: Base-Base interactions energy: -246.655 where: short stacking energy: -106.281 Base-Backbone interact. energy: -0.067 local terms energy: -120.000655 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -31.501 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: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -372.676836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.676836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.826773 (E_RNA) where: Base-Base interactions energy: -248.425 where: short stacking energy: -109.929 Base-Backbone interact. energy: -0.223 local terms energy: -124.178979 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -34.616 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: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -360.576127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.576127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.670062 (E_RNA) where: Base-Base interactions energy: -255.680 where: short stacking energy: -110.700 Base-Backbone interact. energy: -0.019 local terms energy: -104.971446 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -366.847390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.847390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.971234 (E_RNA) where: Base-Base interactions energy: -248.930 where: short stacking energy: -110.336 Base-Backbone interact. energy: -0.401 local terms energy: -117.640520 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -329.709843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.709843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.293096 (E_RNA) where: Base-Base interactions energy: -225.837 where: short stacking energy: -93.822 Base-Backbone interact. energy: -0.457 local terms energy: -103.998670 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -24.431 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: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -343.415029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.415029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.893656 (E_RNA) where: Base-Base interactions energy: -235.766 where: short stacking energy: -100.242 Base-Backbone interact. energy: -0.149 local terms energy: -107.979039 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -33.597 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: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -331.498412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.498412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.005758 (E_RNA) where: Base-Base interactions energy: -222.761 where: short stacking energy: -101.657 Base-Backbone interact. energy: -0.049 local terms energy: -109.195328 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -323.247138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.247138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.681392 (E_RNA) where: Base-Base interactions energy: -232.532 where: short stacking energy: -95.870 Base-Backbone interact. energy: -0.215 local terms energy: -90.934707 where: bonds (distance) C4'-P energy: -9.346 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -35.143 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: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -401.585379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.585379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.794726 (E_RNA) where: Base-Base interactions energy: -276.780 where: short stacking energy: -119.544 Base-Backbone interact. energy: -0.000 local terms energy: -125.014838 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -383.366341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.366341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.420867 (E_RNA) where: Base-Base interactions energy: -255.828 where: short stacking energy: -116.849 Base-Backbone interact. energy: -0.005 local terms energy: -127.587647 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -35.103 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: 84 Temperature: 1.000000 Total energy: -378.357007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.357007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.662984 (E_RNA) where: Base-Base interactions energy: -257.012 where: short stacking energy: -115.282 Base-Backbone interact. energy: -0.037 local terms energy: -121.613883 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -33.328 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: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -366.073696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.073696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.330726 (E_RNA) where: Base-Base interactions energy: -247.068 where: short stacking energy: -117.348 Base-Backbone interact. energy: -0.008 local terms energy: -119.254042 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -37.074 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: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -366.959979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.959979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.110992 (E_RNA) where: Base-Base interactions energy: -246.662 where: short stacking energy: -106.836 Base-Backbone interact. energy: 0.426 local terms energy: -120.875296 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -33.170 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: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -361.952085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.952085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.325895 (E_RNA) where: Base-Base interactions energy: -245.403 where: short stacking energy: -115.564 Base-Backbone interact. energy: -0.001 local terms energy: -116.921096 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -334.352801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.352801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.842669 (E_RNA) where: Base-Base interactions energy: -221.682 where: short stacking energy: -93.536 Base-Backbone interact. energy: -0.608 local terms energy: -112.552714 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -29.626 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: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -343.460380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.460380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.816224 (E_RNA) where: Base-Base interactions energy: -241.189 where: short stacking energy: -107.294 Base-Backbone interact. energy: 0.746 local terms energy: -103.373237 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -347.658435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.658435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.913965 (E_RNA) where: Base-Base interactions energy: -234.714 where: short stacking energy: -103.149 Base-Backbone interact. energy: -0.055 local terms energy: -113.144979 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -35.652 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: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -308.020272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.020272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.165992 (E_RNA) where: Base-Base interactions energy: -217.917 where: short stacking energy: -88.255 Base-Backbone interact. energy: -0.214 local terms energy: -90.034451 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -27.733 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: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -400.954252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.954252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.138439 (E_RNA) where: Base-Base interactions energy: -280.007 where: short stacking energy: -117.371 Base-Backbone interact. energy: -0.003 local terms energy: -121.128869 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -381.653647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.653647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.799141 (E_RNA) where: Base-Base interactions energy: -258.920 where: short stacking energy: -122.391 Base-Backbone interact. energy: -0.065 local terms energy: -122.813994 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -387.648390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.648390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.853435 (E_RNA) where: Base-Base interactions energy: -264.376 where: short stacking energy: -117.271 Base-Backbone interact. energy: -0.018 local terms energy: -123.459584 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -34.018 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: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -388.772659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.772659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.800591 (E_RNA) where: Base-Base interactions energy: -260.498 where: short stacking energy: -120.052 Base-Backbone interact. energy: -0.007 local terms energy: -128.295647 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -37.748 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: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -356.357053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.357053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.564926 (E_RNA) where: Base-Base interactions energy: -239.361 where: short stacking energy: -104.300 Base-Backbone interact. energy: -0.063 local terms energy: -117.140446 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -368.431523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.431523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.608138 (E_RNA) where: Base-Base interactions energy: -251.875 where: short stacking energy: -111.332 Base-Backbone interact. energy: -0.007 local terms energy: -116.725437 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -34.150 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: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -344.107403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.107403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.954828 (E_RNA) where: Base-Base interactions energy: -232.850 where: short stacking energy: -103.850 Base-Backbone interact. energy: -0.022 local terms energy: -112.082623 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -31.782 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: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -341.900245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.900245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.172287 (E_RNA) where: Base-Base interactions energy: -236.382 where: short stacking energy: -105.603 Base-Backbone interact. energy: -0.284 local terms energy: -105.505981 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -33.600 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: 85 Temperature: 1.300000 Total energy: -341.321543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.321543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.802822 (E_RNA) where: Base-Base interactions energy: -235.381 where: short stacking energy: -96.770 Base-Backbone interact. energy: -0.095 local terms energy: -106.327122 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -31.397 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: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -314.528955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.528955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.028484 (E_RNA) where: Base-Base interactions energy: -214.382 where: short stacking energy: -96.788 Base-Backbone interact. energy: -0.236 local terms energy: -101.410571 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -393.932445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.932445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.980657 (E_RNA) where: Base-Base interactions energy: -279.923 where: short stacking energy: -125.055 Base-Backbone interact. energy: -0.662 local terms energy: -113.396088 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -36.995 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: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -386.352501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.352501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.573189 (E_RNA) where: Base-Base interactions energy: -261.411 where: short stacking energy: -112.088 Base-Backbone interact. energy: -1.196 local terms energy: -123.966446 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -36.953 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: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -388.256493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.256493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.319712 (E_RNA) where: Base-Base interactions energy: -265.797 where: short stacking energy: -115.064 Base-Backbone interact. energy: -0.005 local terms energy: -122.517761 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -36.056 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: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -371.039315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.039315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.074170 (E_RNA) where: Base-Base interactions energy: -258.675 where: short stacking energy: -109.421 Base-Backbone interact. energy: -0.092 local terms energy: -112.307677 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -364.948989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.948989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.167929 (E_RNA) where: Base-Base interactions energy: -243.626 where: short stacking energy: -100.500 Base-Backbone interact. energy: -0.941 local terms energy: -120.600282 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -349.942415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.942415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.395269 (E_RNA) where: Base-Base interactions energy: -229.888 where: short stacking energy: -98.273 Base-Backbone interact. energy: -0.768 local terms energy: -119.739420 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -28.840 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: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -359.893848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.893848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.298830 (E_RNA) where: Base-Base interactions energy: -243.868 where: short stacking energy: -102.477 Base-Backbone interact. energy: -0.709 local terms energy: -115.722289 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -344.763398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.763398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.918097 (E_RNA) where: Base-Base interactions energy: -235.768 where: short stacking energy: -107.500 Base-Backbone interact. energy: -0.836 local terms energy: -108.314200 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -333.820925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.820925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.986003 (E_RNA) where: Base-Base interactions energy: -219.339 where: short stacking energy: -96.321 Base-Backbone interact. energy: -0.511 local terms energy: -114.136671 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -314.599048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.599048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.738451 (E_RNA) where: Base-Base interactions energy: -223.421 where: short stacking energy: -93.909 Base-Backbone interact. energy: -0.298 local terms energy: -91.019456 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -9.942 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -402.445822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.445822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.447043 (E_RNA) where: Base-Base interactions energy: -280.753 where: short stacking energy: -126.359 Base-Backbone interact. energy: -0.165 local terms energy: -121.528999 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -394.565087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.565087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.804803 (E_RNA) where: Base-Base interactions energy: -267.788 where: short stacking energy: -116.710 Base-Backbone interact. energy: -0.498 local terms energy: -126.518997 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -380.718499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.718499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.806812 (E_RNA) where: Base-Base interactions energy: -254.440 where: short stacking energy: -115.059 Base-Backbone interact. energy: -0.020 local terms energy: -126.346595 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -34.944 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: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -365.583411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.583411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.616969 (E_RNA) where: Base-Base interactions energy: -251.620 where: short stacking energy: -107.553 Base-Backbone interact. energy: -0.035 local terms energy: -113.961602 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -30.295 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: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -355.271684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.271684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.459093 (E_RNA) where: Base-Base interactions energy: -240.542 where: short stacking energy: -100.569 Base-Backbone interact. energy: -1.048 local terms energy: -113.868921 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -356.470287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.470287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.686347 (E_RNA) where: Base-Base interactions energy: -240.682 where: short stacking energy: -102.238 Base-Backbone interact. energy: -0.349 local terms energy: -115.655737 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -31.973 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -348.535755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.535755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.776353 (E_RNA) where: Base-Base interactions energy: -243.058 where: short stacking energy: -111.928 Base-Backbone interact. energy: -0.053 local terms energy: -105.664634 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -338.122495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.122495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.274234 (E_RNA) where: Base-Base interactions energy: -241.419 where: short stacking energy: -104.366 Base-Backbone interact. energy: -0.065 local terms energy: -96.790787 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -34.012 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: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -337.540247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.540247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.702482 (E_RNA) where: Base-Base interactions energy: -224.250 where: short stacking energy: -103.544 Base-Backbone interact. energy: -0.469 local terms energy: -112.983169 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -329.979023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.979023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.246933 (E_RNA) where: Base-Base interactions energy: -228.422 where: short stacking energy: -102.875 Base-Backbone interact. energy: -0.027 local terms energy: -101.798208 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -391.819850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.819850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.847899 (E_RNA) where: Base-Base interactions energy: -266.366 where: short stacking energy: -117.616 Base-Backbone interact. energy: -0.347 local terms energy: -125.135399 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -34.940 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: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -385.900940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.900940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.044863 (E_RNA) where: Base-Base interactions energy: -260.269 where: short stacking energy: -118.616 Base-Backbone interact. energy: -1.079 local terms energy: -124.696306 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -381.639958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.639958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.968593 (E_RNA) where: Base-Base interactions energy: -261.708 where: short stacking energy: -113.443 Base-Backbone interact. energy: -0.411 local terms energy: -119.849004 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -36.477 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: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -370.234986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.234986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.282534 (E_RNA) where: Base-Base interactions energy: -247.097 where: short stacking energy: -114.583 Base-Backbone interact. energy: 0.203 local terms energy: -123.388835 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -35.027 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: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -371.244528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.244528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.384871 (E_RNA) where: Base-Base interactions energy: -246.798 where: short stacking energy: -110.074 Base-Backbone interact. energy: -0.035 local terms energy: -124.551923 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -347.300768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.300768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.670209 (E_RNA) where: Base-Base interactions energy: -229.064 where: short stacking energy: -106.693 Base-Backbone interact. energy: -0.105 local terms energy: -118.501680 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -345.347932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.347932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.734658 (E_RNA) where: Base-Base interactions energy: -241.986 where: short stacking energy: -101.377 Base-Backbone interact. energy: -1.540 local terms energy: -102.209232 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -28.917 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: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -343.170847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.170847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.508463 (E_RNA) where: Base-Base interactions energy: -233.449 where: short stacking energy: -105.336 Base-Backbone interact. energy: -0.048 local terms energy: -110.011623 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -32.127 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: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -351.166792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.166792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.335332 (E_RNA) where: Base-Base interactions energy: -239.180 where: short stacking energy: -102.339 Base-Backbone interact. energy: -0.042 local terms energy: -112.112621 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -334.673331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.673331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.921451 (E_RNA) where: Base-Base interactions energy: -225.432 where: short stacking energy: -101.579 Base-Backbone interact. energy: -0.158 local terms energy: -109.332113 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -394.082748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.082748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.236910 (E_RNA) where: Base-Base interactions energy: -269.335 where: short stacking energy: -121.228 Base-Backbone interact. energy: -0.002 local terms energy: -124.900006 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -34.038 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: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -393.997109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.997109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.054171 (E_RNA) where: Base-Base interactions energy: -263.114 where: short stacking energy: -123.310 Base-Backbone interact. energy: -0.035 local terms energy: -130.904954 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -382.981968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.981968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.237429 (E_RNA) where: Base-Base interactions energy: -253.916 where: short stacking energy: -115.433 Base-Backbone interact. energy: -2.568 local terms energy: -126.753324 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -36.898 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: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -363.803418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.803418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.079154 (E_RNA) where: Base-Base interactions energy: -251.885 where: short stacking energy: -116.288 Base-Backbone interact. energy: -0.006 local terms energy: -112.187655 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -30.430 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -352.484781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.484781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.962052 (E_RNA) where: Base-Base interactions energy: -237.464 where: short stacking energy: -106.797 Base-Backbone interact. energy: -0.254 local terms energy: -115.243959 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -34.460 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: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -349.265675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.265675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.701731 (E_RNA) where: Base-Base interactions energy: -238.574 where: short stacking energy: -108.780 Base-Backbone interact. energy: -0.134 local terms energy: -110.994157 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -31.382 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: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -360.868791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.868791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.190786 (E_RNA) where: Base-Base interactions energy: -249.836 where: short stacking energy: -117.034 Base-Backbone interact. energy: -0.152 local terms energy: -111.202467 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -327.905852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.905852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.542509 (E_RNA) where: Base-Base interactions energy: -224.788 where: short stacking energy: -103.003 Base-Backbone interact. energy: 0.598 local terms energy: -104.353211 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -329.932439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.932439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.556519 (E_RNA) where: Base-Base interactions energy: -219.971 where: short stacking energy: -106.655 Base-Backbone interact. energy: -0.001 local terms energy: -110.585066 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -299.904209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.904209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.353904 (E_RNA) where: Base-Base interactions energy: -210.618 where: short stacking energy: -87.948 Base-Backbone interact. energy: -0.048 local terms energy: -89.688405 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -28.031 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: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -391.154154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.154154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.216978 (E_RNA) where: Base-Base interactions energy: -268.751 where: short stacking energy: -120.974 Base-Backbone interact. energy: 0.324 local terms energy: -122.789991 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -379.244310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.244310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.659833 (E_RNA) where: Base-Base interactions energy: -258.816 where: short stacking energy: -118.468 Base-Backbone interact. energy: -0.002 local terms energy: -120.841436 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -379.369389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.369389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.487026 (E_RNA) where: Base-Base interactions energy: -255.442 where: short stacking energy: -115.428 Base-Backbone interact. energy: -0.029 local terms energy: -124.015390 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -376.027284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.027284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.199209 (E_RNA) where: Base-Base interactions energy: -249.057 where: short stacking energy: -120.490 Base-Backbone interact. energy: -0.009 local terms energy: -127.133154 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -358.890805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.890805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.379177 (E_RNA) where: Base-Base interactions energy: -252.294 where: short stacking energy: -106.977 Base-Backbone interact. energy: -0.114 local terms energy: -106.971506 where: bonds (distance) C4'-P energy: -11.612 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -33.569 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: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -365.916766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.916766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.332378 (E_RNA) where: Base-Base interactions energy: -248.349 where: short stacking energy: -119.037 Base-Backbone interact. energy: -0.000 local terms energy: -117.982834 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -34.798 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: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -349.461921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.461921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.552603 (E_RNA) where: Base-Base interactions energy: -246.744 where: short stacking energy: -104.575 Base-Backbone interact. energy: -0.858 local terms energy: -101.951052 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -29.450 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -350.470851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.470851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.527304 (E_RNA) where: Base-Base interactions energy: -241.308 where: short stacking energy: -104.124 Base-Backbone interact. energy: -0.102 local terms energy: -109.117204 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -330.406043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.406043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.718184 (E_RNA) where: Base-Base interactions energy: -219.728 where: short stacking energy: -89.983 Base-Backbone interact. energy: -0.229 local terms energy: -110.761385 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -323.409547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.409547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.877870 (E_RNA) where: Base-Base interactions energy: -227.667 where: short stacking energy: -102.903 Base-Backbone interact. energy: -0.002 local terms energy: -97.208978 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -30.802 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: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -386.455340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.455340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.527089 (E_RNA) where: Base-Base interactions energy: -259.615 where: short stacking energy: -117.185 Base-Backbone interact. energy: -0.636 local terms energy: -126.276090 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -34.128 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: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -385.201169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.201169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.358532 (E_RNA) where: Base-Base interactions energy: -262.452 where: short stacking energy: -110.210 Base-Backbone interact. energy: -1.364 local terms energy: -121.542286 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -30.517 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: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -377.119821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.119821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.260136 (E_RNA) where: Base-Base interactions energy: -253.271 where: short stacking energy: -116.274 Base-Backbone interact. energy: 0.397 local terms energy: -124.385529 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -363.818198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.818198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.972810 (E_RNA) where: Base-Base interactions energy: -250.061 where: short stacking energy: -112.201 Base-Backbone interact. energy: -0.938 local terms energy: -112.973811 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -360.158080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.158080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.448624 (E_RNA) where: Base-Base interactions energy: -245.457 where: short stacking energy: -101.401 Base-Backbone interact. energy: -0.087 local terms energy: -114.904905 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -355.532691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.532691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.855922 (E_RNA) where: Base-Base interactions energy: -240.197 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.274 local terms energy: -115.384663 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -348.835984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.835984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.900096 (E_RNA) where: Base-Base interactions energy: -241.808 where: short stacking energy: -108.726 Base-Backbone interact. energy: -0.120 local terms energy: -106.972278 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -340.543536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.543536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.038992 (E_RNA) where: Base-Base interactions energy: -236.167 where: short stacking energy: -110.500 Base-Backbone interact. energy: -0.083 local terms energy: -104.788998 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -32.794 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: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -333.552063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.552063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.762861 (E_RNA) where: Base-Base interactions energy: -232.781 where: short stacking energy: -92.456 Base-Backbone interact. energy: -0.180 local terms energy: -100.801939 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -319.781662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.781662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.126947 (E_RNA) where: Base-Base interactions energy: -217.918 where: short stacking energy: -99.424 Base-Backbone interact. energy: -0.044 local terms energy: -102.165351 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -33.636 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: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -385.309668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.309668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.484559 (E_RNA) where: Base-Base interactions energy: -261.914 where: short stacking energy: -117.378 Base-Backbone interact. energy: 0.059 local terms energy: -123.629140 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -388.359693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.359693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.512369 (E_RNA) where: Base-Base interactions energy: -270.500 where: short stacking energy: -118.188 Base-Backbone interact. energy: -0.232 local terms energy: -117.780127 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -377.536733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.536733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.695260 (E_RNA) where: Base-Base interactions energy: -255.485 where: short stacking energy: -117.571 Base-Backbone interact. energy: -1.229 local terms energy: -120.982009 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -371.614028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.614028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.034100 (E_RNA) where: Base-Base interactions energy: -255.211 where: short stacking energy: -113.629 Base-Backbone interact. energy: -0.001 local terms energy: -116.822309 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -35.299 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: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -366.609938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.609938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.681726 (E_RNA) where: Base-Base interactions energy: -248.906 where: short stacking energy: -115.680 Base-Backbone interact. energy: -0.288 local terms energy: -117.487563 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -34.968 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: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -356.455327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.455327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.634655 (E_RNA) where: Base-Base interactions energy: -243.107 where: short stacking energy: -112.548 Base-Backbone interact. energy: 0.587 local terms energy: -114.114509 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -37.496 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: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -343.231973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.231973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.360919 (E_RNA) where: Base-Base interactions energy: -226.847 where: short stacking energy: -95.452 Base-Backbone interact. energy: -0.602 local terms energy: -115.912785 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -333.766945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.766945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.865330 (E_RNA) where: Base-Base interactions energy: -231.577 where: short stacking energy: -97.445 Base-Backbone interact. energy: -0.404 local terms energy: -101.884490 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -332.213572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.213572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.210500 (E_RNA) where: Base-Base interactions energy: -220.606 where: short stacking energy: -99.086 Base-Backbone interact. energy: -1.140 local terms energy: -111.464457 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -31.327 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: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -313.789480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.789480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.362652 (E_RNA) where: Base-Base interactions energy: -212.225 where: short stacking energy: -86.190 Base-Backbone interact. energy: -0.068 local terms energy: -102.069584 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -25.368 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: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -391.058260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.058260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.213864 (E_RNA) where: Base-Base interactions energy: -263.297 where: short stacking energy: -117.574 Base-Backbone interact. energy: 0.038 local terms energy: -127.955008 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -380.014704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.014704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.359885 (E_RNA) where: Base-Base interactions energy: -257.105 where: short stacking energy: -117.817 Base-Backbone interact. energy: -0.169 local terms energy: -123.086202 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -35.671 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: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -388.162641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.162641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.166297 (E_RNA) where: Base-Base interactions energy: -267.327 where: short stacking energy: -124.263 Base-Backbone interact. energy: -0.306 local terms energy: -120.533062 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -371.934662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.934662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.145439 (E_RNA) where: Base-Base interactions energy: -257.633 where: short stacking energy: -105.395 Base-Backbone interact. energy: 2.018 local terms energy: -116.530167 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -355.810917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.810917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.105340 (E_RNA) where: Base-Base interactions energy: -239.034 where: short stacking energy: -111.670 Base-Backbone interact. energy: -0.875 local terms energy: -116.197196 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -359.844079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.844079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.060638 (E_RNA) where: Base-Base interactions energy: -245.660 where: short stacking energy: -111.186 Base-Backbone interact. energy: -0.246 local terms energy: -114.154982 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -34.415 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: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -349.121527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.121527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.592424 (E_RNA) where: Base-Base interactions energy: -238.924 where: short stacking energy: -104.664 Base-Backbone interact. energy: -0.617 local terms energy: -110.051442 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -346.110798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.110798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.325242 (E_RNA) where: Base-Base interactions energy: -230.265 where: short stacking energy: -105.875 Base-Backbone interact. energy: -0.021 local terms energy: -116.038951 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -328.722096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.722096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.375761 (E_RNA) where: Base-Base interactions energy: -216.547 where: short stacking energy: -96.801 Base-Backbone interact. energy: -0.004 local terms energy: -112.825121 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -33.005 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: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -321.401396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.401396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.742901 (E_RNA) where: Base-Base interactions energy: -219.903 where: short stacking energy: -95.740 Base-Backbone interact. energy: -0.435 local terms energy: -101.404632 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -31.277 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: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -386.779592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.779592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.857572 (E_RNA) where: Base-Base interactions energy: -266.520 where: short stacking energy: -121.957 Base-Backbone interact. energy: 0.111 local terms energy: -120.447742 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -390.768458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.768458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.007389 (E_RNA) where: Base-Base interactions energy: -267.371 where: short stacking energy: -121.090 Base-Backbone interact. energy: -0.039 local terms energy: -123.597079 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -35.729 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: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -373.445002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.445002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.671001 (E_RNA) where: Base-Base interactions energy: -251.286 where: short stacking energy: -114.854 Base-Backbone interact. energy: -0.008 local terms energy: -122.377033 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -35.043 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: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -367.032458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.032458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.039805 (E_RNA) where: Base-Base interactions energy: -260.293 where: short stacking energy: -110.222 Base-Backbone interact. energy: -0.092 local terms energy: -106.654292 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -367.280271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.280271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.471554 (E_RNA) where: Base-Base interactions energy: -256.064 where: short stacking energy: -103.486 Base-Backbone interact. energy: -0.004 local terms energy: -111.403523 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -30.693 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: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -353.827342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.827342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.008033 (E_RNA) where: Base-Base interactions energy: -241.546 where: short stacking energy: -104.104 Base-Backbone interact. energy: -0.678 local terms energy: -111.784161 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -34.408 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: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -350.662866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.662866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.900833 (E_RNA) where: Base-Base interactions energy: -239.475 where: short stacking energy: -103.359 Base-Backbone interact. energy: -0.015 local terms energy: -111.410951 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -33.754 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: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -336.718855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.718855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.128024 (E_RNA) where: Base-Base interactions energy: -237.280 where: short stacking energy: -105.378 Base-Backbone interact. energy: -0.004 local terms energy: -99.844306 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -35.907 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: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -339.198458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.198458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.513147 (E_RNA) where: Base-Base interactions energy: -236.269 where: short stacking energy: -113.989 Base-Backbone interact. energy: -0.585 local terms energy: -102.659027 where: bonds (distance) C4'-P energy: -7.194 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -33.303 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: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -325.558367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.558367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.646154 (E_RNA) where: Base-Base interactions energy: -234.858 where: short stacking energy: -101.130 Base-Backbone interact. energy: -0.064 local terms energy: -90.724226 where: bonds (distance) C4'-P energy: -9.856 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -393.118263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.118263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.194162 (E_RNA) where: Base-Base interactions energy: -269.214 where: short stacking energy: -126.140 Base-Backbone interact. energy: -0.076 local terms energy: -123.904636 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -375.522287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.522287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.829971 (E_RNA) where: Base-Base interactions energy: -250.313 where: short stacking energy: -109.388 Base-Backbone interact. energy: -0.009 local terms energy: -125.508850 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -34.302 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: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -372.838447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.838447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.069227 (E_RNA) where: Base-Base interactions energy: -251.259 where: short stacking energy: -111.394 Base-Backbone interact. energy: -0.157 local terms energy: -121.652978 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -369.246021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.246021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.662555 (E_RNA) where: Base-Base interactions energy: -244.068 where: short stacking energy: -108.677 Base-Backbone interact. energy: -0.362 local terms energy: -125.232089 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -32.402 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: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -372.819995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.819995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.071180 (E_RNA) where: Base-Base interactions energy: -251.536 where: short stacking energy: -111.778 Base-Backbone interact. energy: -0.926 local terms energy: -120.609720 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -32.878 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: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -361.434666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.434666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.517581 (E_RNA) where: Base-Base interactions energy: -243.087 where: short stacking energy: -106.676 Base-Backbone interact. energy: -0.078 local terms energy: -118.352652 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -350.135138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.135138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.586850 (E_RNA) where: Base-Base interactions energy: -242.925 where: short stacking energy: -109.995 Base-Backbone interact. energy: 0.187 local terms energy: -107.849405 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -30.508 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: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -339.336609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.336609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.528238 (E_RNA) where: Base-Base interactions energy: -228.994 where: short stacking energy: -94.907 Base-Backbone interact. energy: -0.526 local terms energy: -110.008945 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -32.333 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: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -330.796289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.796289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.084187 (E_RNA) where: Base-Base interactions energy: -238.384 where: short stacking energy: -105.478 Base-Backbone interact. energy: -0.164 local terms energy: -92.535473 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -322.309614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.309614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.772126 (E_RNA) where: Base-Base interactions energy: -224.761 where: short stacking energy: -102.176 Base-Backbone interact. energy: -0.003 local terms energy: -98.007416 where: bonds (distance) C4'-P energy: -11.703 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -32.547 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: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -393.060597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.060597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.270105 (E_RNA) where: Base-Base interactions energy: -262.875 where: short stacking energy: -121.738 Base-Backbone interact. energy: -0.477 local terms energy: -129.918762 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -377.090456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.090456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.309469 (E_RNA) where: Base-Base interactions energy: -254.876 where: short stacking energy: -109.359 Base-Backbone interact. energy: -0.965 local terms energy: -121.468279 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -378.688451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.688451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.034029 (E_RNA) where: Base-Base interactions energy: -262.302 where: short stacking energy: -117.434 Base-Backbone interact. energy: -0.040 local terms energy: -116.692100 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -361.717008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.717008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.227993 (E_RNA) where: Base-Base interactions energy: -243.360 where: short stacking energy: -110.885 Base-Backbone interact. energy: -1.904 local terms energy: -116.963241 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -369.822107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.822107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.118621 (E_RNA) where: Base-Base interactions energy: -257.279 where: short stacking energy: -118.012 Base-Backbone interact. energy: -0.592 local terms energy: -112.247468 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -35.491 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: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -357.861289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.861289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.034509 (E_RNA) where: Base-Base interactions energy: -246.446 where: short stacking energy: -112.270 Base-Backbone interact. energy: -0.069 local terms energy: -111.519496 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -354.154467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.154467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.188250 (E_RNA) where: Base-Base interactions energy: -244.534 where: short stacking energy: -107.078 Base-Backbone interact. energy: -0.099 local terms energy: -109.554883 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -30.819 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: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -338.334343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.334343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.549166 (E_RNA) where: Base-Base interactions energy: -233.507 where: short stacking energy: -103.099 Base-Backbone interact. energy: -0.641 local terms energy: -104.401142 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -334.473515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.473515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.847194 (E_RNA) where: Base-Base interactions energy: -224.119 where: short stacking energy: -96.586 Base-Backbone interact. energy: -0.129 local terms energy: -110.599915 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -29.998 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: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -322.479318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.479318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.639282 (E_RNA) where: Base-Base interactions energy: -219.486 where: short stacking energy: -96.803 Base-Backbone interact. energy: -0.006 local terms energy: -103.147039 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -26.268 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: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -398.727424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.727424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.941146 (E_RNA) where: Base-Base interactions energy: -268.206 where: short stacking energy: -123.178 Base-Backbone interact. energy: -0.089 local terms energy: -130.646035 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -387.931144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.931144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.999483 (E_RNA) where: Base-Base interactions energy: -258.880 where: short stacking energy: -113.667 Base-Backbone interact. energy: -0.417 local terms energy: -128.702374 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -373.155823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.155823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.259137 (E_RNA) where: Base-Base interactions energy: -257.727 where: short stacking energy: -116.848 Base-Backbone interact. energy: -0.107 local terms energy: -115.425662 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -33.754 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: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -367.625822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.625822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.648497 (E_RNA) where: Base-Base interactions energy: -252.432 where: short stacking energy: -114.040 Base-Backbone interact. energy: 0.608 local terms energy: -115.824466 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -367.749590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.749590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.962488 (E_RNA) where: Base-Base interactions energy: -253.333 where: short stacking energy: -113.567 Base-Backbone interact. energy: 1.273 local terms energy: -115.902785 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -351.634958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.634958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.064525 (E_RNA) where: Base-Base interactions energy: -234.126 where: short stacking energy: -105.382 Base-Backbone interact. energy: -0.003 local terms energy: -117.935626 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -34.691 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: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -367.144772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.144772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.583282 (E_RNA) where: Base-Base interactions energy: -252.377 where: short stacking energy: -112.905 Base-Backbone interact. energy: -0.843 local terms energy: -114.363531 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -331.707021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.707021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.852205 (E_RNA) where: Base-Base interactions energy: -228.800 where: short stacking energy: -94.309 Base-Backbone interact. energy: -0.264 local terms energy: -102.787605 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -320.255884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.255884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.824859 (E_RNA) where: Base-Base interactions energy: -218.014 where: short stacking energy: -87.678 Base-Backbone interact. energy: -0.015 local terms energy: -102.795673 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -31.455 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: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -316.534913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.534913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.106867 (E_RNA) where: Base-Base interactions energy: -217.624 where: short stacking energy: -88.211 Base-Backbone interact. energy: -0.901 local terms energy: -98.582715 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -26.818 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: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -396.878948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.878948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.951742 (E_RNA) where: Base-Base interactions energy: -267.124 where: short stacking energy: -120.156 Base-Backbone interact. energy: -0.048 local terms energy: -129.779846 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -380.862017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.862017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.963310 (E_RNA) where: Base-Base interactions energy: -258.110 where: short stacking energy: -118.888 Base-Backbone interact. energy: 1.017 local terms energy: -123.869971 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -377.184287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.184287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.285261 (E_RNA) where: Base-Base interactions energy: -259.620 where: short stacking energy: -111.892 Base-Backbone interact. energy: -0.242 local terms energy: -117.423510 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -364.214726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.214726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.454631 (E_RNA) where: Base-Base interactions energy: -252.154 where: short stacking energy: -109.487 Base-Backbone interact. energy: -0.002 local terms energy: -112.298392 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -377.450064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.450064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.587367 (E_RNA) where: Base-Base interactions energy: -253.822 where: short stacking energy: -115.723 Base-Backbone interact. energy: -0.000 local terms energy: -123.764984 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -363.952632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.952632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.261425 (E_RNA) where: Base-Base interactions energy: -250.250 where: short stacking energy: -107.357 Base-Backbone interact. energy: -0.104 local terms energy: -113.907371 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -343.310297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.310297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.814436 (E_RNA) where: Base-Base interactions energy: -238.970 where: short stacking energy: -105.912 Base-Backbone interact. energy: -0.128 local terms energy: -104.716794 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -31.988 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: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -339.029039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.029039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.188806 (E_RNA) where: Base-Base interactions energy: -240.048 where: short stacking energy: -104.977 Base-Backbone interact. energy: -0.027 local terms energy: -99.112945 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -28.839 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -302.171745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.171745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.453291 (E_RNA) where: Base-Base interactions energy: -212.691 where: short stacking energy: -89.977 Base-Backbone interact. energy: -0.123 local terms energy: -89.639285 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -324.719911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.719911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.935869 (E_RNA) where: Base-Base interactions energy: -218.755 where: short stacking energy: -89.753 Base-Backbone interact. energy: -0.100 local terms energy: -107.080064 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -391.081752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.081752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.102813 (E_RNA) where: Base-Base interactions energy: -262.061 where: short stacking energy: -121.923 Base-Backbone interact. energy: -0.018 local terms energy: -129.024010 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -377.476841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.476841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.701466 (E_RNA) where: Base-Base interactions energy: -261.738 where: short stacking energy: -123.675 Base-Backbone interact. energy: -1.443 local terms energy: -114.520445 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -35.565 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: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -379.090452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.090452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.220431 (E_RNA) where: Base-Base interactions energy: -257.233 where: short stacking energy: -115.349 Base-Backbone interact. energy: -0.518 local terms energy: -121.468982 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -364.655538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.655538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.086540 (E_RNA) where: Base-Base interactions energy: -246.226 where: short stacking energy: -112.289 Base-Backbone interact. energy: -1.165 local terms energy: -117.696142 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -32.230 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: 99 Temperature: 1.100000 Total energy: -372.631457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.631457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.046273 (E_RNA) where: Base-Base interactions energy: -254.672 where: short stacking energy: -121.632 Base-Backbone interact. energy: -0.259 local terms energy: -118.115052 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -35.225 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: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -342.350756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.350756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.582071 (E_RNA) where: Base-Base interactions energy: -225.510 where: short stacking energy: -97.628 Base-Backbone interact. energy: -0.117 local terms energy: -116.955169 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -29.834 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: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -352.700356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.700356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.058292 (E_RNA) where: Base-Base interactions energy: -249.478 where: short stacking energy: -106.625 Base-Backbone interact. energy: -0.196 local terms energy: -103.384347 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -31.139 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: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -350.629813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.629813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.698821 (E_RNA) where: Base-Base interactions energy: -247.011 where: short stacking energy: -106.720 Base-Backbone interact. energy: -0.005 local terms energy: -103.682816 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -319.823903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.823903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.876654 (E_RNA) where: Base-Base interactions energy: -229.138 where: short stacking energy: -92.485 Base-Backbone interact. energy: 0.749 local terms energy: -91.486764 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -330.345433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.345433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.613566 (E_RNA) where: Base-Base interactions energy: -228.787 where: short stacking energy: -105.496 Base-Backbone interact. energy: -0.045 local terms energy: -101.781882 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -392.318194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.318194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.489736 (E_RNA) where: Base-Base interactions energy: -267.618 where: short stacking energy: -123.613 Base-Backbone interact. energy: -0.263 local terms energy: -124.608716 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -375.826058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.826058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.955421 (E_RNA) where: Base-Base interactions energy: -253.531 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.009 local terms energy: -122.414726 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -380.129592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.129592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.154730 (E_RNA) where: Base-Base interactions energy: -255.403 where: short stacking energy: -117.036 Base-Backbone interact. energy: -0.010 local terms energy: -124.741619 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -371.520551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.520551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.699768 (E_RNA) where: Base-Base interactions energy: -256.985 where: short stacking energy: -117.188 Base-Backbone interact. energy: -0.071 local terms energy: -114.643942 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -363.644543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.644543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.749747 (E_RNA) where: Base-Base interactions energy: -242.160 where: short stacking energy: -108.427 Base-Backbone interact. energy: -0.429 local terms energy: -121.160306 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -362.001975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.001975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.106688 (E_RNA) where: Base-Base interactions energy: -247.743 where: short stacking energy: -110.528 Base-Backbone interact. energy: -0.019 local terms energy: -114.344949 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -357.066815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.066815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.301885 (E_RNA) where: Base-Base interactions energy: -249.092 where: short stacking energy: -116.613 Base-Backbone interact. energy: -0.611 local terms energy: -107.599327 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -33.994 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: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -334.003707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.003707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.358602 (E_RNA) where: Base-Base interactions energy: -229.663 where: short stacking energy: -99.307 Base-Backbone interact. energy: -0.184 local terms energy: -104.510867 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -336.431182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.431182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.041226 (E_RNA) where: Base-Base interactions energy: -234.779 where: short stacking energy: -103.398 Base-Backbone interact. energy: -0.006 local terms energy: -102.256914 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -30.551 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: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -315.968742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.968742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.088899 (E_RNA) where: Base-Base interactions energy: -239.979 where: short stacking energy: -101.300 Base-Backbone interact. energy: -0.014 local terms energy: -76.096690 where: bonds (distance) C4'-P energy: -6.871 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -398.339284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.339284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.453426 (E_RNA) where: Base-Base interactions energy: -260.975 where: short stacking energy: -117.775 Base-Backbone interact. energy: -0.290 local terms energy: -137.188556 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -382.749317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.749317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.861437 (E_RNA) where: Base-Base interactions energy: -261.928 where: short stacking energy: -121.008 Base-Backbone interact. energy: -0.551 local terms energy: -120.382525 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -36.667 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: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -380.895211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.895211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.119337 (E_RNA) where: Base-Base interactions energy: -254.788 where: short stacking energy: -121.539 Base-Backbone interact. energy: -0.754 local terms energy: -125.577218 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -370.950913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.950913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.982691 (E_RNA) where: Base-Base interactions energy: -252.543 where: short stacking energy: -112.108 Base-Backbone interact. energy: -0.285 local terms energy: -118.154870 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -35.023 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: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -351.187402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.187402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.702915 (E_RNA) where: Base-Base interactions energy: -244.065 where: short stacking energy: -103.827 Base-Backbone interact. energy: -0.861 local terms energy: -106.776427 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -31.226 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: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -355.328483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.328483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.411061 (E_RNA) where: Base-Base interactions energy: -243.840 where: short stacking energy: -102.905 Base-Backbone interact. energy: -0.952 local terms energy: -110.619418 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -370.850884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.850884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.131154 (E_RNA) where: Base-Base interactions energy: -249.415 where: short stacking energy: -113.114 Base-Backbone interact. energy: -0.043 local terms energy: -121.672653 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -346.564962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.564962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.702034 (E_RNA) where: Base-Base interactions energy: -240.465 where: short stacking energy: -101.431 Base-Backbone interact. energy: -0.616 local terms energy: -105.621140 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -332.051504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.051504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.751383 (E_RNA) where: Base-Base interactions energy: -218.017 where: short stacking energy: -99.796 Base-Backbone interact. energy: 1.679 local terms energy: -116.413245 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -30.846 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: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -325.389038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.389038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.691918 (E_RNA) where: Base-Base interactions energy: -231.382 where: short stacking energy: -102.804 Base-Backbone interact. energy: -0.356 local terms energy: -93.953925 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -28.805 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: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -388.066143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.066143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.120107 (E_RNA) where: Base-Base interactions energy: -260.398 where: short stacking energy: -116.745 Base-Backbone interact. energy: -0.729 local terms energy: -126.993787 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -35.331 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: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -386.295954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.295954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.464133 (E_RNA) where: Base-Base interactions energy: -263.831 where: short stacking energy: -111.642 Base-Backbone interact. energy: -0.598 local terms energy: -122.034440 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -388.361560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.361560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.510511 (E_RNA) where: Base-Base interactions energy: -272.758 where: short stacking energy: -122.423 Base-Backbone interact. energy: -0.001 local terms energy: -115.752075 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -364.278901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.278901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.582684 (E_RNA) where: Base-Base interactions energy: -249.215 where: short stacking energy: -109.495 Base-Backbone interact. energy: -0.011 local terms energy: -115.356730 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -33.542 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: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -355.827047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.827047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.431930 (E_RNA) where: Base-Base interactions energy: -236.066 where: short stacking energy: -104.017 Base-Backbone interact. energy: -0.636 local terms energy: -119.730125 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -32.564 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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -366.479261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.479261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.097830 (E_RNA) where: Base-Base interactions energy: -244.821 where: short stacking energy: -108.947 Base-Backbone interact. energy: 1.479 local terms energy: -123.755268 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -36.105 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: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -351.271355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.271355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.427113 (E_RNA) where: Base-Base interactions energy: -247.201 where: short stacking energy: -98.021 Base-Backbone interact. energy: -0.496 local terms energy: -103.730234 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -309.756177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.756177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.389160 (E_RNA) where: Base-Base interactions energy: -201.694 where: short stacking energy: -84.435 Base-Backbone interact. energy: -0.002 local terms energy: -108.693338 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -333.504430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.504430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.707502 (E_RNA) where: Base-Base interactions energy: -231.530 where: short stacking energy: -95.883 Base-Backbone interact. energy: -0.088 local terms energy: -102.089533 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -338.889615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.889615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.530196 (E_RNA) where: Base-Base interactions energy: -228.641 where: short stacking energy: -96.642 Base-Backbone interact. energy: -0.767 local terms energy: -110.122809 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -30.757 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: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -387.685453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.685453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.045700 (E_RNA) where: Base-Base interactions energy: -261.688 where: short stacking energy: -120.082 Base-Backbone interact. energy: -0.015 local terms energy: -126.342937 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -35.417 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: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -378.942724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.942724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.151766 (E_RNA) where: Base-Base interactions energy: -265.768 where: short stacking energy: -114.476 Base-Backbone interact. energy: -0.074 local terms energy: -113.309331 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -376.117958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.117958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.244127 (E_RNA) where: Base-Base interactions energy: -251.117 where: short stacking energy: -107.096 Base-Backbone interact. energy: -0.006 local terms energy: -125.121544 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -34.277 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: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -362.745760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.745760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.843309 (E_RNA) where: Base-Base interactions energy: -241.158 where: short stacking energy: -108.800 Base-Backbone interact. energy: -0.507 local terms energy: -121.178223 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -28.421 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -361.376643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.376643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.561505 (E_RNA) where: Base-Base interactions energy: -246.858 where: short stacking energy: -109.430 Base-Backbone interact. energy: -0.084 local terms energy: -114.619480 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -32.042 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: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -359.850945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.850945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.027709 (E_RNA) where: Base-Base interactions energy: -241.162 where: short stacking energy: -106.069 Base-Backbone interact. energy: 1.717 local terms energy: -120.582149 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -33.281 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: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -348.253888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.253888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.403544 (E_RNA) where: Base-Base interactions energy: -247.531 where: short stacking energy: -107.099 Base-Backbone interact. energy: -0.087 local terms energy: -100.785521 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -32.733 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: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -314.125741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.125741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.188194 (E_RNA) where: Base-Base interactions energy: -213.858 where: short stacking energy: -90.258 Base-Backbone interact. energy: -0.014 local terms energy: -100.316165 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -330.020456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.020456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.276282 (E_RNA) where: Base-Base interactions energy: -225.386 where: short stacking energy: -102.333 Base-Backbone interact. energy: -0.907 local terms energy: -103.983686 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -30.131 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: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -329.325192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.325192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.653610 (E_RNA) where: Base-Base interactions energy: -225.316 where: short stacking energy: -101.846 Base-Backbone interact. energy: -0.263 local terms energy: -104.074292 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -33.592 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: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -396.496650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.496650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.533251 (E_RNA) where: Base-Base interactions energy: -270.896 where: short stacking energy: -127.131 Base-Backbone interact. energy: -0.575 local terms energy: -125.061878 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -377.406094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.406094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.540666 (E_RNA) where: Base-Base interactions energy: -249.394 where: short stacking energy: -111.762 Base-Backbone interact. energy: -0.510 local terms energy: -127.636874 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -377.836467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.836467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.087148 (E_RNA) where: Base-Base interactions energy: -251.614 where: short stacking energy: -113.726 Base-Backbone interact. energy: -0.119 local terms energy: -126.354512 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -34.066 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: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -377.463704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.463704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.787190 (E_RNA) where: Base-Base interactions energy: -250.765 where: short stacking energy: -112.105 Base-Backbone interact. energy: -0.001 local terms energy: -127.021177 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -36.037 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: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -384.269466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.269466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.338338 (E_RNA) where: Base-Base interactions energy: -260.866 where: short stacking energy: -117.027 Base-Backbone interact. energy: -0.191 local terms energy: -123.281904 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -35.805 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: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -357.079285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.079285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.145271 (E_RNA) where: Base-Base interactions energy: -240.114 where: short stacking energy: -106.815 Base-Backbone interact. energy: 0.667 local terms energy: -117.697310 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -352.904036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.904036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.989852 (E_RNA) where: Base-Base interactions energy: -239.638 where: short stacking energy: -108.308 Base-Backbone interact. energy: -1.291 local terms energy: -112.060834 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -343.681083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.681083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.760971 (E_RNA) where: Base-Base interactions energy: -233.271 where: short stacking energy: -97.395 Base-Backbone interact. energy: -0.015 local terms energy: -110.474513 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -339.534060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.534060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.937517 (E_RNA) where: Base-Base interactions energy: -227.424 where: short stacking energy: -108.051 Base-Backbone interact. energy: -0.005 local terms energy: -112.508256 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -31.669 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: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -332.773920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.773920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.613440 (E_RNA) where: Base-Base interactions energy: -230.594 where: short stacking energy: -110.640 Base-Backbone interact. energy: -0.416 local terms energy: -102.603402 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -33.199 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: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -391.409935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.409935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.572343 (E_RNA) where: Base-Base interactions energy: -259.398 where: short stacking energy: -112.590 Base-Backbone interact. energy: -0.099 local terms energy: -132.075226 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -33.502 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: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -390.063668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.063668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.443711 (E_RNA) where: Base-Base interactions energy: -259.324 where: short stacking energy: -115.407 Base-Backbone interact. energy: -0.067 local terms energy: -131.052220 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -379.047547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.047547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.132481 (E_RNA) where: Base-Base interactions energy: -252.359 where: short stacking energy: -120.104 Base-Backbone interact. energy: -0.016 local terms energy: -126.757368 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -383.799900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.799900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.842727 (E_RNA) where: Base-Base interactions energy: -257.828 where: short stacking energy: -116.811 Base-Backbone interact. energy: -0.579 local terms energy: -125.436228 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -365.979181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.979181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.150597 (E_RNA) where: Base-Base interactions energy: -250.037 where: short stacking energy: -108.783 Base-Backbone interact. energy: -0.348 local terms energy: -115.765137 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -365.562829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.562829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.727415 (E_RNA) where: Base-Base interactions energy: -254.125 where: short stacking energy: -114.073 Base-Backbone interact. energy: 1.952 local terms energy: -113.554535 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -352.082404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.082404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.226922 (E_RNA) where: Base-Base interactions energy: -245.250 where: short stacking energy: -115.154 Base-Backbone interact. energy: -0.036 local terms energy: -106.940710 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -338.953775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.953775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.060754 (E_RNA) where: Base-Base interactions energy: -233.337 where: short stacking energy: -100.097 Base-Backbone interact. energy: -0.003 local terms energy: -105.720078 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -339.123250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.123250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.638637 (E_RNA) where: Base-Base interactions energy: -231.026 where: short stacking energy: -104.676 Base-Backbone interact. energy: -0.015 local terms energy: -108.598151 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -34.416 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: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -326.322217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.322217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.390650 (E_RNA) where: Base-Base interactions energy: -231.279 where: short stacking energy: -100.461 Base-Backbone interact. energy: -0.003 local terms energy: -95.108722 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -28.718 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -393.259226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.259226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.461774 (E_RNA) where: Base-Base interactions energy: -272.957 where: short stacking energy: -121.462 Base-Backbone interact. energy: -0.027 local terms energy: -120.477989 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -386.797838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.797838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.917063 (E_RNA) where: Base-Base interactions energy: -261.635 where: short stacking energy: -120.173 Base-Backbone interact. energy: -0.756 local terms energy: -124.525443 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -38.774 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: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -381.577828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.577828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.753923 (E_RNA) where: Base-Base interactions energy: -264.823 where: short stacking energy: -120.338 Base-Backbone interact. energy: -0.016 local terms energy: -116.915205 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -368.420931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.420931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.529989 (E_RNA) where: Base-Base interactions energy: -245.006 where: short stacking energy: -106.575 Base-Backbone interact. energy: -0.008 local terms energy: -123.516961 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -362.105138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.105138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.387577 (E_RNA) where: Base-Base interactions energy: -253.771 where: short stacking energy: -113.061 Base-Backbone interact. energy: -0.288 local terms energy: -108.328031 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -32.325 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: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -369.606757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.606757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.686607 (E_RNA) where: Base-Base interactions energy: -249.899 where: short stacking energy: -110.051 Base-Backbone interact. energy: -0.485 local terms energy: -119.301990 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -348.869818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.869818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.995926 (E_RNA) where: Base-Base interactions energy: -246.342 where: short stacking energy: -107.581 Base-Backbone interact. energy: -0.020 local terms energy: -102.633450 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -328.809976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.809976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.168142 (E_RNA) where: Base-Base interactions energy: -224.244 where: short stacking energy: -94.106 Base-Backbone interact. energy: -0.140 local terms energy: -104.783314 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -27.225 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: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -323.187783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.187783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.420365 (E_RNA) where: Base-Base interactions energy: -224.244 where: short stacking energy: -94.039 Base-Backbone interact. energy: -0.083 local terms energy: -99.092977 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -12.596 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -305.149411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.149411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.520832 (E_RNA) where: Base-Base interactions energy: -206.492 where: short stacking energy: -84.617 Base-Backbone interact. energy: -0.139 local terms energy: -99.890096 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -23.882 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: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -405.278117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.278117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.411019 (E_RNA) where: Base-Base interactions energy: -276.479 where: short stacking energy: -121.127 Base-Backbone interact. energy: 0.007 local terms energy: -128.939247 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -393.365507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.365507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.515767 (E_RNA) where: Base-Base interactions energy: -267.760 where: short stacking energy: -121.898 Base-Backbone interact. energy: -0.005 local terms energy: -125.750383 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -36.324 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: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -379.115783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.115783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.184604 (E_RNA) where: Base-Base interactions energy: -261.555 where: short stacking energy: -119.451 Base-Backbone interact. energy: -0.169 local terms energy: -117.461361 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -366.301266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.301266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.873855 (E_RNA) where: Base-Base interactions energy: -249.617 where: short stacking energy: -115.695 Base-Backbone interact. energy: -0.000 local terms energy: -117.256293 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -35.056 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: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -371.939023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.939023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.044607 (E_RNA) where: Base-Base interactions energy: -262.387 where: short stacking energy: -118.841 Base-Backbone interact. energy: -0.580 local terms energy: -109.077792 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -352.360393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.360393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.578614 (E_RNA) where: Base-Base interactions energy: -256.465 where: short stacking energy: -116.699 Base-Backbone interact. energy: -0.047 local terms energy: -96.067026 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -11.288 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -33.969 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: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -357.413688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.413688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.852536 (E_RNA) where: Base-Base interactions energy: -248.482 where: short stacking energy: -108.703 Base-Backbone interact. energy: -0.028 local terms energy: -109.342446 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -338.994732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.994732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.326705 (E_RNA) where: Base-Base interactions energy: -237.622 where: short stacking energy: -106.557 Base-Backbone interact. energy: -0.497 local terms energy: -101.208273 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -31.293 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: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -333.490732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.490732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.770333 (E_RNA) where: Base-Base interactions energy: -234.658 where: short stacking energy: -96.390 Base-Backbone interact. energy: -0.003 local terms energy: -99.109079 where: bonds (distance) C4'-P energy: -11.429 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -305.218416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.218416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.088820 (E_RNA) where: Base-Base interactions energy: -209.029 where: short stacking energy: -89.453 Base-Backbone interact. energy: 0.350 local terms energy: -97.409723 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -26.907 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: 108 Temperature: 0.900000 Total energy: -391.477729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.477729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.074557 (E_RNA) where: Base-Base interactions energy: -270.596 where: short stacking energy: -116.346 Base-Backbone interact. energy: -0.315 local terms energy: -121.163098 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -33.578 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: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -381.561601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.561601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.581916 (E_RNA) where: Base-Base interactions energy: -265.014 where: short stacking energy: -115.120 Base-Backbone interact. energy: -0.429 local terms energy: -116.139290 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -387.248719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.248719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.282630 (E_RNA) where: Base-Base interactions energy: -267.159 where: short stacking energy: -120.986 Base-Backbone interact. energy: -0.413 local terms energy: -119.710040 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -36.092 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: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -373.289824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.289824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.595388 (E_RNA) where: Base-Base interactions energy: -251.639 where: short stacking energy: -113.831 Base-Backbone interact. energy: -0.098 local terms energy: -121.858837 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -352.576160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.576160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.661107 (E_RNA) where: Base-Base interactions energy: -239.782 where: short stacking energy: -104.786 Base-Backbone interact. energy: -0.424 local terms energy: -112.455102 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -343.224670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.224670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.465474 (E_RNA) where: Base-Base interactions energy: -232.501 where: short stacking energy: -103.174 Base-Backbone interact. energy: -0.089 local terms energy: -110.874903 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -357.872358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.872358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.084597 (E_RNA) where: Base-Base interactions energy: -247.298 where: short stacking energy: -108.798 Base-Backbone interact. energy: -0.099 local terms energy: -110.687807 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -31.959 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: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -335.970037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.970037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.252642 (E_RNA) where: Base-Base interactions energy: -237.400 where: short stacking energy: -105.065 Base-Backbone interact. energy: -0.050 local terms energy: -98.802571 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -32.709 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: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -322.025130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.025130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.438063 (E_RNA) where: Base-Base interactions energy: -219.848 where: short stacking energy: -94.969 Base-Backbone interact. energy: -1.474 local terms energy: -101.115691 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -30.417 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: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -318.152444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.152444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.698650 (E_RNA) where: Base-Base interactions energy: -217.133 where: short stacking energy: -96.921 Base-Backbone interact. energy: -0.127 local terms energy: -101.437818 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -31.624 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: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -383.068781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.068781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.079148 (E_RNA) where: Base-Base interactions energy: -260.792 where: short stacking energy: -115.610 Base-Backbone interact. energy: -0.096 local terms energy: -122.191190 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -380.764289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.764289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.153466 (E_RNA) where: Base-Base interactions energy: -249.111 where: short stacking energy: -113.950 Base-Backbone interact. energy: -0.035 local terms energy: -132.007467 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -373.051382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.051382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.151947 (E_RNA) where: Base-Base interactions energy: -250.954 where: short stacking energy: -112.942 Base-Backbone interact. energy: -0.007 local terms energy: -122.190563 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -371.766052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.766052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.823339 (E_RNA) where: Base-Base interactions energy: -251.739 where: short stacking energy: -114.664 Base-Backbone interact. energy: -0.383 local terms energy: -119.701671 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -38.606 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: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -357.597119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.597119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.901383 (E_RNA) where: Base-Base interactions energy: -247.053 where: short stacking energy: -108.175 Base-Backbone interact. energy: -0.652 local terms energy: -110.195662 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -36.865 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: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -342.840509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.840509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.167215 (E_RNA) where: Base-Base interactions energy: -234.410 where: short stacking energy: -100.593 Base-Backbone interact. energy: -0.081 local terms energy: -108.676376 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -32.318 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: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -361.642783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.642783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.729803 (E_RNA) where: Base-Base interactions energy: -242.803 where: short stacking energy: -106.542 Base-Backbone interact. energy: -0.062 local terms energy: -118.864514 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -341.778652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.778652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.076273 (E_RNA) where: Base-Base interactions energy: -232.596 where: short stacking energy: -102.640 Base-Backbone interact. energy: -0.151 local terms energy: -109.329572 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -31.621 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: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -328.499207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.499207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.617820 (E_RNA) where: Base-Base interactions energy: -229.805 where: short stacking energy: -101.416 Base-Backbone interact. energy: -0.745 local terms energy: -98.068404 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -28.806 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -312.356703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.356703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.197158 (E_RNA) where: Base-Base interactions energy: -208.431 where: short stacking energy: -87.845 Base-Backbone interact. energy: -0.276 local terms energy: -107.490369 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 3.840 (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: 110 Temperature: 0.900000 Total energy: -398.159280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.159280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.295044 (E_RNA) where: Base-Base interactions energy: -267.365 where: short stacking energy: -121.191 Base-Backbone interact. energy: -0.007 local terms energy: -130.922407 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -378.463144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.463144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.474469 (E_RNA) where: Base-Base interactions energy: -251.464 where: short stacking energy: -109.737 Base-Backbone interact. energy: -0.101 local terms energy: -126.909901 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -378.243425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.243425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.283712 (E_RNA) where: Base-Base interactions energy: -253.096 where: short stacking energy: -110.155 Base-Backbone interact. energy: -0.471 local terms energy: -124.717203 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -378.110812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.110812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.447128 (E_RNA) where: Base-Base interactions energy: -248.727 where: short stacking energy: -108.695 Base-Backbone interact. energy: -1.608 local terms energy: -128.112115 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -33.842 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: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -360.697020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.697020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.843950 (E_RNA) where: Base-Base interactions energy: -240.740 where: short stacking energy: -105.796 Base-Backbone interact. energy: -0.614 local terms energy: -119.490137 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -361.112773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.112773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.435863 (E_RNA) where: Base-Base interactions energy: -245.390 where: short stacking energy: -105.367 Base-Backbone interact. energy: -0.009 local terms energy: -116.037188 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -357.887804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.887804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.005931 (E_RNA) where: Base-Base interactions energy: -246.520 where: short stacking energy: -100.729 Base-Backbone interact. energy: 2.234 local terms energy: -113.719353 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -341.619866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.619866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.959619 (E_RNA) where: Base-Base interactions energy: -236.976 where: short stacking energy: -105.839 Base-Backbone interact. energy: -0.529 local terms energy: -104.454580 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -32.025 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: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -337.487194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.487194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.860712 (E_RNA) where: Base-Base interactions energy: -232.016 where: short stacking energy: -109.758 Base-Backbone interact. energy: -0.005 local terms energy: -105.839400 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -33.442 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: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -310.327112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.327112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.680546 (E_RNA) where: Base-Base interactions energy: -213.289 where: short stacking energy: -89.657 Base-Backbone interact. energy: -0.088 local terms energy: -98.303297 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -389.014643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.014643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.079893 (E_RNA) where: Base-Base interactions energy: -265.959 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.002 local terms energy: -123.118764 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -38.307 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: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -383.203645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.203645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.454013 (E_RNA) where: Base-Base interactions energy: -270.440 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.001 local terms energy: -113.013436 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -374.826823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.826823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.128828 (E_RNA) where: Base-Base interactions energy: -254.195 where: short stacking energy: -105.643 Base-Backbone interact. energy: -0.270 local terms energy: -120.663239 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -32.448 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: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -377.567422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.567422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.691449 (E_RNA) where: Base-Base interactions energy: -260.739 where: short stacking energy: -120.073 Base-Backbone interact. energy: -0.191 local terms energy: -116.761475 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -37.217 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: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -359.836423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.836423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.585385 (E_RNA) where: Base-Base interactions energy: -243.310 where: short stacking energy: -109.912 Base-Backbone interact. energy: -0.017 local terms energy: -117.257745 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -33.832 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: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -363.141711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.141711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.467512 (E_RNA) where: Base-Base interactions energy: -246.362 where: short stacking energy: -109.513 Base-Backbone interact. energy: -0.887 local terms energy: -116.217764 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -35.566 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: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -350.568194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.568194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.824596 (E_RNA) where: Base-Base interactions energy: -240.770 where: short stacking energy: -107.091 Base-Backbone interact. energy: -0.188 local terms energy: -109.866022 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -12.212 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -32.902 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: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -336.918830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.918830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.329977 (E_RNA) where: Base-Base interactions energy: -231.803 where: short stacking energy: -97.706 Base-Backbone interact. energy: -0.033 local terms energy: -105.493677 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -31.731 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: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -334.125239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.125239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.224491 (E_RNA) where: Base-Base interactions energy: -230.008 where: short stacking energy: -99.392 Base-Backbone interact. energy: -0.129 local terms energy: -105.087802 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -32.252 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: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -326.346943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.346943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.588162 (E_RNA) where: Base-Base interactions energy: -224.752 where: short stacking energy: -93.826 Base-Backbone interact. energy: -0.039 local terms energy: -101.796905 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -390.940489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.940489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.010840 (E_RNA) where: Base-Base interactions energy: -268.657 where: short stacking energy: -124.550 Base-Backbone interact. energy: -0.011 local terms energy: -122.342464 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -382.324003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.324003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.428847 (E_RNA) where: Base-Base interactions energy: -260.359 where: short stacking energy: -112.281 Base-Backbone interact. energy: -0.861 local terms energy: -121.208936 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -35.483 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: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -379.607131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.607131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.889263 (E_RNA) where: Base-Base interactions energy: -256.257 where: short stacking energy: -117.318 Base-Backbone interact. energy: -0.821 local terms energy: -122.811969 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -373.829526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.829526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.966483 (E_RNA) where: Base-Base interactions energy: -256.568 where: short stacking energy: -111.410 Base-Backbone interact. energy: -0.036 local terms energy: -117.362991 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -367.852514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.852514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.056984 (E_RNA) where: Base-Base interactions energy: -242.048 where: short stacking energy: -104.463 Base-Backbone interact. energy: -0.002 local terms energy: -126.007223 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -36.131 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: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -362.887469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.887469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.112196 (E_RNA) where: Base-Base interactions energy: -248.580 where: short stacking energy: -108.698 Base-Backbone interact. energy: -0.125 local terms energy: -114.406734 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -345.193363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.193363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.237189 (E_RNA) where: Base-Base interactions energy: -239.144 where: short stacking energy: -105.646 Base-Backbone interact. energy: -0.199 local terms energy: -105.893936 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -340.805751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.805751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.023182 (E_RNA) where: Base-Base interactions energy: -245.468 where: short stacking energy: -103.487 Base-Backbone interact. energy: -0.147 local terms energy: -95.408661 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -29.381 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -327.708075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.708075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.100869 (E_RNA) where: Base-Base interactions energy: -224.665 where: short stacking energy: -96.101 Base-Backbone interact. energy: -0.351 local terms energy: -103.085137 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -30.064 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: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -307.004645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.004645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.439679 (E_RNA) where: Base-Base interactions energy: -205.965 where: short stacking energy: -88.967 Base-Backbone interact. energy: -0.164 local terms energy: -101.311242 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -402.135682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.135682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.195401 (E_RNA) where: Base-Base interactions energy: -276.965 where: short stacking energy: -129.750 Base-Backbone interact. energy: -0.366 local terms energy: -124.864411 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -390.161444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.161444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.309855 (E_RNA) where: Base-Base interactions energy: -258.730 where: short stacking energy: -117.272 Base-Backbone interact. energy: -0.574 local terms energy: -131.005872 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -376.921343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.921343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.970973 (E_RNA) where: Base-Base interactions energy: -257.775 where: short stacking energy: -116.093 Base-Backbone interact. energy: 0.050 local terms energy: -119.246087 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -377.635537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.635537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.895410 (E_RNA) where: Base-Base interactions energy: -259.821 where: short stacking energy: -112.871 Base-Backbone interact. energy: -0.253 local terms energy: -117.821488 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -36.874 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: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -356.261975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.261975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.362102 (E_RNA) where: Base-Base interactions energy: -250.284 where: short stacking energy: -109.131 Base-Backbone interact. energy: -0.008 local terms energy: -106.070179 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -357.939184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.939184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.077045 (E_RNA) where: Base-Base interactions energy: -238.641 where: short stacking energy: -104.196 Base-Backbone interact. energy: -0.448 local terms energy: -118.987723 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -30.425 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: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -353.469634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.469634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.755736 (E_RNA) where: Base-Base interactions energy: -245.127 where: short stacking energy: -108.313 Base-Backbone interact. energy: -0.301 local terms energy: -108.327004 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -28.333 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: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -336.563573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.563573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.630362 (E_RNA) where: Base-Base interactions energy: -225.952 where: short stacking energy: -103.136 Base-Backbone interact. energy: -0.004 local terms energy: -110.673724 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -34.385 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: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -333.581177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.581177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.124682 (E_RNA) where: Base-Base interactions energy: -232.345 where: short stacking energy: -101.099 Base-Backbone interact. energy: -0.400 local terms energy: -101.379484 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -35.433 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: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -330.229039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.229039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.380866 (E_RNA) where: Base-Base interactions energy: -234.620 where: short stacking energy: -97.901 Base-Backbone interact. energy: -0.238 local terms energy: -95.522642 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -29.258 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: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -393.151213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.151213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.310244 (E_RNA) where: Base-Base interactions energy: -266.845 where: short stacking energy: -117.763 Base-Backbone interact. energy: -0.421 local terms energy: -126.045019 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -397.214591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.214591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.314761 (E_RNA) where: Base-Base interactions energy: -276.627 where: short stacking energy: -127.700 Base-Backbone interact. energy: -0.150 local terms energy: -120.537756 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -33.744 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: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -371.939085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.939085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.119390 (E_RNA) where: Base-Base interactions energy: -257.685 where: short stacking energy: -116.340 Base-Backbone interact. energy: -0.592 local terms energy: -113.842241 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -32.667 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: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -367.862295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.862295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.940225 (E_RNA) where: Base-Base interactions energy: -244.935 where: short stacking energy: -111.091 Base-Backbone interact. energy: -0.182 local terms energy: -122.822994 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -382.280093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.280093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.503819 (E_RNA) where: Base-Base interactions energy: -265.938 where: short stacking energy: -118.723 Base-Backbone interact. energy: -0.024 local terms energy: -116.541930 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -36.405 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: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -359.675934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.675934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.839019 (E_RNA) where: Base-Base interactions energy: -247.264 where: short stacking energy: -114.409 Base-Backbone interact. energy: -0.000 local terms energy: -112.574462 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -34.298 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: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -360.925444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.925444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.149377 (E_RNA) where: Base-Base interactions energy: -248.471 where: short stacking energy: -108.053 Base-Backbone interact. energy: -0.213 local terms energy: -112.465017 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -345.736900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.736900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.269882 (E_RNA) where: Base-Base interactions energy: -233.172 where: short stacking energy: -102.884 Base-Backbone interact. energy: -0.546 local terms energy: -112.551848 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -31.135 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: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -332.082209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.082209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.217899 (E_RNA) where: Base-Base interactions energy: -238.875 where: short stacking energy: -99.322 Base-Backbone interact. energy: -0.076 local terms energy: -93.267327 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -305.425880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.425880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.193009 (E_RNA) where: Base-Base interactions energy: -198.774 where: short stacking energy: -91.375 Base-Backbone interact. energy: 0.381 local terms energy: -107.800552 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -28.943 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: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -388.292051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.292051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.754687 (E_RNA) where: Base-Base interactions energy: -259.117 where: short stacking energy: -114.437 Base-Backbone interact. energy: -0.001 local terms energy: -129.636196 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -386.991838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.991838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.575963 (E_RNA) where: Base-Base interactions energy: -265.662 where: short stacking energy: -120.992 Base-Backbone interact. energy: -0.294 local terms energy: -121.620115 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -37.127 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: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -379.443532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.443532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.609322 (E_RNA) where: Base-Base interactions energy: -257.126 where: short stacking energy: -118.061 Base-Backbone interact. energy: -0.578 local terms energy: -121.905430 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -34.180 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: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -366.953095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.953095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.154780 (E_RNA) where: Base-Base interactions energy: -252.677 where: short stacking energy: -115.057 Base-Backbone interact. energy: -0.007 local terms energy: -114.470745 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -364.931317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.931317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.250020 (E_RNA) where: Base-Base interactions energy: -247.141 where: short stacking energy: -115.940 Base-Backbone interact. energy: -0.001 local terms energy: -118.107547 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -354.028500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.028500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.283198 (E_RNA) where: Base-Base interactions energy: -247.481 where: short stacking energy: -104.906 Base-Backbone interact. energy: -0.357 local terms energy: -106.444622 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -32.804 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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -357.774470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.774470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.116310 (E_RNA) where: Base-Base interactions energy: -239.565 where: short stacking energy: -108.512 Base-Backbone interact. energy: -1.266 local terms energy: -117.284385 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -34.020 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: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -346.970872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.970872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.356267 (E_RNA) where: Base-Base interactions energy: -241.061 where: short stacking energy: -111.197 Base-Backbone interact. energy: -0.104 local terms energy: -106.191144 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -334.245599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.245599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.769619 (E_RNA) where: Base-Base interactions energy: -229.622 where: short stacking energy: -102.438 Base-Backbone interact. energy: -0.593 local terms energy: -104.554486 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -30.100 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: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -316.446988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.446988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.896337 (E_RNA) where: Base-Base interactions energy: -223.239 where: short stacking energy: -96.540 Base-Backbone interact. energy: -0.010 local terms energy: -93.647170 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -28.480 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: 116 Temperature: 0.900000 Total energy: -382.224195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.224195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.944455 (E_RNA) where: Base-Base interactions energy: -259.496 where: short stacking energy: -109.611 Base-Backbone interact. energy: -0.056 local terms energy: -123.393134 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -34.005 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: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -383.436461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.436461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.610868 (E_RNA) where: Base-Base interactions energy: -260.630 where: short stacking energy: -112.350 Base-Backbone interact. energy: -0.621 local terms energy: -122.359705 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -386.786593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.786593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.909117 (E_RNA) where: Base-Base interactions energy: -259.792 where: short stacking energy: -115.744 Base-Backbone interact. energy: -0.322 local terms energy: -126.794920 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -368.982887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.982887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.199870 (E_RNA) where: Base-Base interactions energy: -247.248 where: short stacking energy: -113.643 Base-Backbone interact. energy: -0.420 local terms energy: -121.532337 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -36.473 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: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -359.996455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.996455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.270646 (E_RNA) where: Base-Base interactions energy: -244.479 where: short stacking energy: -112.627 Base-Backbone interact. energy: -0.009 local terms energy: -115.783305 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -33.375 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: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -348.469180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.469180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.726374 (E_RNA) where: Base-Base interactions energy: -249.299 where: short stacking energy: -114.481 Base-Backbone interact. energy: 2.014 local terms energy: -101.441500 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -363.341340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.341340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.792961 (E_RNA) where: Base-Base interactions energy: -247.313 where: short stacking energy: -113.819 Base-Backbone interact. energy: -0.728 local terms energy: -115.751898 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -34.093 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: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -352.293663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.293663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.072811 (E_RNA) where: Base-Base interactions energy: -239.276 where: short stacking energy: -111.014 Base-Backbone interact. energy: -0.101 local terms energy: -113.696189 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -334.208989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.208989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.307699 (E_RNA) where: Base-Base interactions energy: -226.280 where: short stacking energy: -95.675 Base-Backbone interact. energy: -0.129 local terms energy: -107.899231 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -328.980132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.980132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.131560 (E_RNA) where: Base-Base interactions energy: -228.474 where: short stacking energy: -101.457 Base-Backbone interact. energy: -0.741 local terms energy: -99.916142 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -30.106 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: 117 Temperature: 0.900000 Total energy: -394.511184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.511184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.638140 (E_RNA) where: Base-Base interactions energy: -262.836 where: short stacking energy: -118.593 Base-Backbone interact. energy: -0.002 local terms energy: -131.800411 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -38.623 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: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -386.424031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.424031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.530276 (E_RNA) where: Base-Base interactions energy: -258.594 where: short stacking energy: -117.758 Base-Backbone interact. energy: -0.010 local terms energy: -127.925540 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -376.739834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.739834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.820468 (E_RNA) where: Base-Base interactions energy: -258.934 where: short stacking energy: -113.015 Base-Backbone interact. energy: -0.004 local terms energy: -117.882567 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -372.261177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.261177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.332321 (E_RNA) where: Base-Base interactions energy: -256.696 where: short stacking energy: -122.034 Base-Backbone interact. energy: -0.464 local terms energy: -115.172292 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -365.291387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.291387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.538043 (E_RNA) where: Base-Base interactions energy: -247.645 where: short stacking energy: -112.623 Base-Backbone interact. energy: 0.232 local terms energy: -118.124785 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -34.681 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: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -358.761357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.761357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.284421 (E_RNA) where: Base-Base interactions energy: -242.197 where: short stacking energy: -105.524 Base-Backbone interact. energy: 0.325 local terms energy: -117.412706 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -30.618 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: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -351.097331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.097331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.198137 (E_RNA) where: Base-Base interactions energy: -235.564 where: short stacking energy: -104.918 Base-Backbone interact. energy: -0.623 local terms energy: -115.010528 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -344.315641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.315641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.789156 (E_RNA) where: Base-Base interactions energy: -238.765 where: short stacking energy: -110.216 Base-Backbone interact. energy: -0.013 local terms energy: -106.010853 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -30.657 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: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -331.063418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.063418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.369623 (E_RNA) where: Base-Base interactions energy: -228.611 where: short stacking energy: -98.588 Base-Backbone interact. energy: -0.180 local terms energy: -102.577898 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -31.027 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: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -325.201065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.201065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.860084 (E_RNA) where: Base-Base interactions energy: -220.290 where: short stacking energy: -94.582 Base-Backbone interact. energy: -0.234 local terms energy: -105.336235 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -393.308347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.308347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.560578 (E_RNA) where: Base-Base interactions energy: -269.705 where: short stacking energy: -128.033 Base-Backbone interact. energy: -0.062 local terms energy: -123.793482 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -39.202 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: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -386.213461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.213461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.342435 (E_RNA) where: Base-Base interactions energy: -259.257 where: short stacking energy: -118.113 Base-Backbone interact. energy: -0.246 local terms energy: -126.838813 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -384.046477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.046477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.238700 (E_RNA) where: Base-Base interactions energy: -260.071 where: short stacking energy: -114.967 Base-Backbone interact. energy: -0.002 local terms energy: -124.165244 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -37.411 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: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -362.044486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.044486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.332632 (E_RNA) where: Base-Base interactions energy: -241.492 where: short stacking energy: -101.717 Base-Backbone interact. energy: -0.017 local terms energy: -120.824560 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -369.102673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.102673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.440521 (E_RNA) where: Base-Base interactions energy: -250.612 where: short stacking energy: -112.401 Base-Backbone interact. energy: -0.668 local terms energy: -118.160703 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -353.069792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.069792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.177740 (E_RNA) where: Base-Base interactions energy: -244.401 where: short stacking energy: -98.236 Base-Backbone interact. energy: -0.300 local terms energy: -108.477427 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -345.213305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.213305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.337945 (E_RNA) where: Base-Base interactions energy: -229.621 where: short stacking energy: -103.524 Base-Backbone interact. energy: -0.897 local terms energy: -114.819989 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -335.430012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.430012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.617765 (E_RNA) where: Base-Base interactions energy: -229.027 where: short stacking energy: -94.937 Base-Backbone interact. energy: -0.118 local terms energy: -106.472809 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -32.533 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: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -327.501533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.501533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.053887 (E_RNA) where: Base-Base interactions energy: -214.737 where: short stacking energy: -93.532 Base-Backbone interact. energy: -0.069 local terms energy: -113.248843 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -34.897 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: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -326.603449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.603449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.851712 (E_RNA) where: Base-Base interactions energy: -213.767 where: short stacking energy: -90.533 Base-Backbone interact. energy: -0.145 local terms energy: -112.939027 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -384.384814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.384814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.653024 (E_RNA) where: Base-Base interactions energy: -254.852 where: short stacking energy: -119.219 Base-Backbone interact. energy: -0.035 local terms energy: -129.765601 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -34.101 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: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -378.339005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.339005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.388522 (E_RNA) where: Base-Base interactions energy: -257.225 where: short stacking energy: -114.975 Base-Backbone interact. energy: -0.004 local terms energy: -121.159617 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -376.981755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.981755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.127000 (E_RNA) where: Base-Base interactions energy: -254.081 where: short stacking energy: -118.271 Base-Backbone interact. energy: -0.003 local terms energy: -123.043223 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -367.600416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.600416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.753971 (E_RNA) where: Base-Base interactions energy: -255.913 where: short stacking energy: -114.804 Base-Backbone interact. energy: -1.313 local terms energy: -110.528211 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -34.669 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: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -369.409359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.409359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.745536 (E_RNA) where: Base-Base interactions energy: -259.844 where: short stacking energy: -110.124 Base-Backbone interact. energy: -0.003 local terms energy: -109.898917 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -355.520208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.520208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.567343 (E_RNA) where: Base-Base interactions energy: -253.358 where: short stacking energy: -110.578 Base-Backbone interact. energy: -0.023 local terms energy: -102.186613 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -30.107 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: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -347.045687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.045687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.054650 (E_RNA) where: Base-Base interactions energy: -235.482 where: short stacking energy: -99.586 Base-Backbone interact. energy: -0.144 local terms energy: -111.428440 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -339.551589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.551589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.990070 (E_RNA) where: Base-Base interactions energy: -226.830 where: short stacking energy: -89.624 Base-Backbone interact. energy: -0.002 local terms energy: -113.158212 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -29.848 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: 119 Temperature: 1.300000 Total energy: -333.530587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.530587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.780450 (E_RNA) where: Base-Base interactions energy: -230.185 where: short stacking energy: -98.382 Base-Backbone interact. energy: -0.167 local terms energy: -103.428677 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -330.941827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.941827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.578677 (E_RNA) where: Base-Base interactions energy: -219.815 where: short stacking energy: -98.248 Base-Backbone interact. energy: -0.176 local terms energy: -111.587510 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -27.737 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: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -392.229161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.229161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.229161 (E_RNA) where: Base-Base interactions energy: -264.869 where: short stacking energy: -118.457 Base-Backbone interact. energy: -0.075 local terms energy: -127.285635 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -387.177665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.177665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.192116 (E_RNA) where: Base-Base interactions energy: -265.246 where: short stacking energy: -115.661 Base-Backbone interact. energy: -0.413 local terms energy: -121.532350 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -374.256366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.256366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.558946 (E_RNA) where: Base-Base interactions energy: -254.800 where: short stacking energy: -119.528 Base-Backbone interact. energy: -0.432 local terms energy: -119.327086 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -35.685 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: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -371.528622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.528622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.703512 (E_RNA) where: Base-Base interactions energy: -254.822 where: short stacking energy: -109.043 Base-Backbone interact. energy: -0.123 local terms energy: -116.759139 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -30.887 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: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -355.490528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.490528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.940577 (E_RNA) where: Base-Base interactions energy: -240.733 where: short stacking energy: -105.104 Base-Backbone interact. energy: -0.085 local terms energy: -115.122869 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -32.791 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: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -366.856440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.856440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.023387 (E_RNA) where: Base-Base interactions energy: -247.993 where: short stacking energy: -114.042 Base-Backbone interact. energy: -0.183 local terms energy: -118.847383 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -34.252 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: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -339.441224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.441224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.233438 (E_RNA) where: Base-Base interactions energy: -227.747 where: short stacking energy: -92.606 Base-Backbone interact. energy: -0.004 local terms energy: -112.481748 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -33.014 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: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -340.853929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.853929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.381609 (E_RNA) where: Base-Base interactions energy: -233.974 where: short stacking energy: -104.450 Base-Backbone interact. energy: 0.530 local terms energy: -107.938000 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -334.188673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.188673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.382166 (E_RNA) where: Base-Base interactions energy: -215.631 where: short stacking energy: -100.501 Base-Backbone interact. energy: -0.026 local terms energy: -118.725805 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -328.045152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.045152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.913101 (E_RNA) where: Base-Base interactions energy: -215.946 where: short stacking energy: -101.012 Base-Backbone interact. energy: 0.781 local terms energy: -113.748617 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -34.064 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: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -392.513359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.513359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.636835 (E_RNA) where: Base-Base interactions energy: -269.598 where: short stacking energy: -122.468 Base-Backbone interact. energy: 0.133 local terms energy: -123.171048 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -34.131 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: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -379.761536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.761536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.799271 (E_RNA) where: Base-Base interactions energy: -263.963 where: short stacking energy: -109.679 Base-Backbone interact. energy: -0.022 local terms energy: -115.813757 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -378.319024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.319024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.695079 (E_RNA) where: Base-Base interactions energy: -257.644 where: short stacking energy: -105.769 Base-Backbone interact. energy: -0.436 local terms energy: -120.615469 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -35.861 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: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -369.311006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.311006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.472792 (E_RNA) where: Base-Base interactions energy: -252.649 where: short stacking energy: -108.438 Base-Backbone interact. energy: -0.002 local terms energy: -116.821702 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -36.663 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: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -350.133063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.133063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.422253 (E_RNA) where: Base-Base interactions energy: -239.003 where: short stacking energy: -109.710 Base-Backbone interact. energy: -0.048 local terms energy: -111.370915 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -350.594036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.594036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.779427 (E_RNA) where: Base-Base interactions energy: -232.120 where: short stacking energy: -106.123 Base-Backbone interact. energy: -0.074 local terms energy: -118.585637 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -357.908541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.908541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.034592 (E_RNA) where: Base-Base interactions energy: -240.014 where: short stacking energy: -108.289 Base-Backbone interact. energy: -1.118 local terms energy: -116.902229 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -341.723178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.723178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.059184 (E_RNA) where: Base-Base interactions energy: -233.364 where: short stacking energy: -100.685 Base-Backbone interact. energy: 0.474 local terms energy: -109.169678 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -29.996 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: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -351.263793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.263793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.373893 (E_RNA) where: Base-Base interactions energy: -242.752 where: short stacking energy: -107.566 Base-Backbone interact. energy: -0.744 local terms energy: -107.877786 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -30.881 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: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -340.226781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.226781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.801855 (E_RNA) where: Base-Base interactions energy: -234.444 where: short stacking energy: -104.970 Base-Backbone interact. energy: -0.004 local terms energy: -106.353638 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -393.673935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.673935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.770166 (E_RNA) where: Base-Base interactions energy: -267.815 where: short stacking energy: -120.296 Base-Backbone interact. energy: -1.965 local terms energy: -123.989986 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -37.865 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: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -387.711789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.711789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.760889 (E_RNA) where: Base-Base interactions energy: -264.087 where: short stacking energy: -118.877 Base-Backbone interact. energy: -0.308 local terms energy: -123.364946 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -372.259808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.259808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.397564 (E_RNA) where: Base-Base interactions energy: -257.564 where: short stacking energy: -105.510 Base-Backbone interact. energy: -0.102 local terms energy: -114.732018 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -29.458 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: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -368.171496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.171496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.232037 (E_RNA) where: Base-Base interactions energy: -254.238 where: short stacking energy: -109.138 Base-Backbone interact. energy: -0.126 local terms energy: -113.867733 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -370.395748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.395748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.763831 (E_RNA) where: Base-Base interactions energy: -258.455 where: short stacking energy: -113.965 Base-Backbone interact. energy: -0.113 local terms energy: -112.196040 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -34.768 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: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -345.987692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.987692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.170560 (E_RNA) where: Base-Base interactions energy: -233.195 where: short stacking energy: -104.217 Base-Backbone interact. energy: 2.544 local terms energy: -115.519522 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -31.673 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: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -353.606572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.606572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.829407 (E_RNA) where: Base-Base interactions energy: -247.359 where: short stacking energy: -115.437 Base-Backbone interact. energy: -0.003 local terms energy: -106.467981 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -34.143 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: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -341.254984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.254984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.634949 (E_RNA) where: Base-Base interactions energy: -244.241 where: short stacking energy: -103.462 Base-Backbone interact. energy: -0.112 local terms energy: -97.281509 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -31.944 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: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -338.225625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.225625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.586551 (E_RNA) where: Base-Base interactions energy: -228.400 where: short stacking energy: -101.855 Base-Backbone interact. energy: -0.085 local terms energy: -110.101737 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -31.063 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: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -316.837263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.837263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.978320 (E_RNA) where: Base-Base interactions energy: -231.288 where: short stacking energy: -97.173 Base-Backbone interact. energy: -0.007 local terms energy: -85.683169 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -395.300340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.300340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.524987 (E_RNA) where: Base-Base interactions energy: -266.617 where: short stacking energy: -121.475 Base-Backbone interact. energy: -1.094 local terms energy: -127.814555 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -37.377 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: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -374.354910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.354910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.687950 (E_RNA) where: Base-Base interactions energy: -256.030 where: short stacking energy: -112.108 Base-Backbone interact. energy: -0.129 local terms energy: -118.528432 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -29.747 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -380.736926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.736926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.088735 (E_RNA) where: Base-Base interactions energy: -259.534 where: short stacking energy: -118.752 Base-Backbone interact. energy: -0.367 local terms energy: -121.188195 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -37.515 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: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -387.467535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.467535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.713664 (E_RNA) where: Base-Base interactions energy: -263.716 where: short stacking energy: -113.401 Base-Backbone interact. energy: -0.021 local terms energy: -123.976044 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -35.764 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: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -366.020608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.020608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.223067 (E_RNA) where: Base-Base interactions energy: -250.694 where: short stacking energy: -105.935 Base-Backbone interact. energy: -0.106 local terms energy: -115.422857 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -345.754811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.754811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.879778 (E_RNA) where: Base-Base interactions energy: -243.348 where: short stacking energy: -106.155 Base-Backbone interact. energy: -0.489 local terms energy: -102.042228 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -339.223921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.223921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.386001 (E_RNA) where: Base-Base interactions energy: -239.800 where: short stacking energy: -104.657 Base-Backbone interact. energy: -0.945 local terms energy: -98.641600 where: bonds (distance) C4'-P energy: -9.066 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -30.940 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: 123 Temperature: 1.250000 Total energy: -352.892120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.892120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.938183 (E_RNA) where: Base-Base interactions energy: -233.061 where: short stacking energy: -102.107 Base-Backbone interact. energy: -0.006 local terms energy: -119.871055 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -327.462926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.462926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.535562 (E_RNA) where: Base-Base interactions energy: -223.648 where: short stacking energy: -95.795 Base-Backbone interact. energy: 0.169 local terms energy: -104.056753 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -319.777987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.777987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.149065 (E_RNA) where: Base-Base interactions energy: -222.465 where: short stacking energy: -92.238 Base-Backbone interact. energy: -0.207 local terms energy: -97.477811 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -28.599 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: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -399.340962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.340962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.364970 (E_RNA) where: Base-Base interactions energy: -273.245 where: short stacking energy: -123.535 Base-Backbone interact. energy: -0.633 local terms energy: -125.486668 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -38.164 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: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -384.959787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.959787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.014670 (E_RNA) where: Base-Base interactions energy: -263.606 where: short stacking energy: -115.355 Base-Backbone interact. energy: -0.322 local terms energy: -121.087305 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -37.416 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: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -380.869735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.869735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.002624 (E_RNA) where: Base-Base interactions energy: -261.810 where: short stacking energy: -121.654 Base-Backbone interact. energy: -0.008 local terms energy: -119.184846 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -366.675159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.675159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.916125 (E_RNA) where: Base-Base interactions energy: -242.361 where: short stacking energy: -107.479 Base-Backbone interact. energy: -0.066 local terms energy: -124.488642 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -368.110534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.110534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.340690 (E_RNA) where: Base-Base interactions energy: -251.888 where: short stacking energy: -106.222 Base-Backbone interact. energy: -1.524 local terms energy: -114.929081 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -357.776540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.776540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.950057 (E_RNA) where: Base-Base interactions energy: -245.737 where: short stacking energy: -111.304 Base-Backbone interact. energy: -0.001 local terms energy: -112.212242 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -341.506182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.506182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.543516 (E_RNA) where: Base-Base interactions energy: -238.362 where: short stacking energy: -105.068 Base-Backbone interact. energy: -0.121 local terms energy: -103.060284 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -337.115383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.115383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.331876 (E_RNA) where: Base-Base interactions energy: -227.739 where: short stacking energy: -97.464 Base-Backbone interact. energy: -0.086 local terms energy: -109.506869 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -29.480 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: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -342.537586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.537586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.053932 (E_RNA) where: Base-Base interactions energy: -236.374 where: short stacking energy: -98.259 Base-Backbone interact. energy: -1.286 local terms energy: -105.394654 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -28.894 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: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -321.298821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.298821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.721183 (E_RNA) where: Base-Base interactions energy: -228.545 where: short stacking energy: -98.555 Base-Backbone interact. energy: -0.605 local terms energy: -92.571066 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -390.421914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.421914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.636346 (E_RNA) where: Base-Base interactions energy: -261.795 where: short stacking energy: -120.277 Base-Backbone interact. energy: -0.002 local terms energy: -128.839606 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -378.582424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.582424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.952721 (E_RNA) where: Base-Base interactions energy: -256.423 where: short stacking energy: -114.108 Base-Backbone interact. energy: -0.169 local terms energy: -122.360651 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -33.540 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: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -370.322129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.322129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.622809 (E_RNA) where: Base-Base interactions energy: -247.364 where: short stacking energy: -111.375 Base-Backbone interact. energy: -2.247 local terms energy: -121.012372 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -381.057036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.057036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.183258 (E_RNA) where: Base-Base interactions energy: -253.787 where: short stacking energy: -113.118 Base-Backbone interact. energy: -0.587 local terms energy: -126.809555 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -37.433 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: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -359.180311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.180311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.264085 (E_RNA) where: Base-Base interactions energy: -243.313 where: short stacking energy: -108.429 Base-Backbone interact. energy: -0.194 local terms energy: -115.756662 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -349.258558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.258558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.068869 (E_RNA) where: Base-Base interactions energy: -255.575 where: short stacking energy: -104.063 Base-Backbone interact. energy: -0.493 local terms energy: -94.001278 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -32.046 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: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -332.640853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.640853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.142948 (E_RNA) where: Base-Base interactions energy: -225.035 where: short stacking energy: -99.048 Base-Backbone interact. energy: 0.105 local terms energy: -108.212281 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -27.776 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: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -354.089076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.089076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.713961 (E_RNA) where: Base-Base interactions energy: -247.472 where: short stacking energy: -104.854 Base-Backbone interact. energy: -0.008 local terms energy: -107.234400 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -31.427 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: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -342.184268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.184268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.305339 (E_RNA) where: Base-Base interactions energy: -235.288 where: short stacking energy: -104.984 Base-Backbone interact. energy: -0.439 local terms energy: -106.578771 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -322.158121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.158121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.262078 (E_RNA) where: Base-Base interactions energy: -224.101 where: short stacking energy: -88.632 Base-Backbone interact. energy: -0.200 local terms energy: -97.961121 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -400.290864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.290864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.381217 (E_RNA) where: Base-Base interactions energy: -278.513 where: short stacking energy: -119.650 Base-Backbone interact. energy: -0.003 local terms energy: -121.865227 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -381.841347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.841347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.193118 (E_RNA) where: Base-Base interactions energy: -262.257 where: short stacking energy: -118.046 Base-Backbone interact. energy: -0.003 local terms energy: -119.932766 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -379.900562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.900562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.071942 (E_RNA) where: Base-Base interactions energy: -256.381 where: short stacking energy: -109.152 Base-Backbone interact. energy: -0.374 local terms energy: -123.316870 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -373.968455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.968455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.153632 (E_RNA) where: Base-Base interactions energy: -254.089 where: short stacking energy: -105.392 Base-Backbone interact. energy: -0.287 local terms energy: -119.777313 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -358.924014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.924014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.061198 (E_RNA) where: Base-Base interactions energy: -252.146 where: short stacking energy: -104.100 Base-Backbone interact. energy: -1.072 local terms energy: -105.843806 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -347.257362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.257362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.376084 (E_RNA) where: Base-Base interactions energy: -234.130 where: short stacking energy: -109.637 Base-Backbone interact. energy: -0.218 local terms energy: -113.028560 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -344.021471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.021471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.859912 (E_RNA) where: Base-Base interactions energy: -242.539 where: short stacking energy: -100.143 Base-Backbone interact. energy: -0.370 local terms energy: -101.950815 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -31.799 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: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -329.212816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.212816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.506114 (E_RNA) where: Base-Base interactions energy: -230.284 where: short stacking energy: -107.820 Base-Backbone interact. energy: -0.097 local terms energy: -99.125195 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -328.133863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.133863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.446065 (E_RNA) where: Base-Base interactions energy: -219.367 where: short stacking energy: -96.529 Base-Backbone interact. energy: -0.344 local terms energy: -108.735460 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -337.660010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.660010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.279251 (E_RNA) where: Base-Base interactions energy: -226.274 where: short stacking energy: -97.180 Base-Backbone interact. energy: -0.100 local terms energy: -111.905609 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -31.161 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: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -396.917354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.917354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.496812 (E_RNA) where: Base-Base interactions energy: -263.858 where: short stacking energy: -117.488 Base-Backbone interact. energy: -0.485 local terms energy: -133.153723 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -36.059 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: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -392.090811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.090811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.146209 (E_RNA) where: Base-Base interactions energy: -274.707 where: short stacking energy: -118.692 Base-Backbone interact. energy: -0.004 local terms energy: -117.435416 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -37.905 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: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -378.831715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.831715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.951176 (E_RNA) where: Base-Base interactions energy: -262.166 where: short stacking energy: -120.376 Base-Backbone interact. energy: -0.004 local terms energy: -116.780997 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -34.504 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: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -363.732938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.732938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.922783 (E_RNA) where: Base-Base interactions energy: -244.988 where: short stacking energy: -112.029 Base-Backbone interact. energy: -0.007 local terms energy: -118.928229 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -35.266 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: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -367.959625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.959625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.177126 (E_RNA) where: Base-Base interactions energy: -254.701 where: short stacking energy: -110.337 Base-Backbone interact. energy: -0.112 local terms energy: -113.364875 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -35.287 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: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -372.391095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.391095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.689804 (E_RNA) where: Base-Base interactions energy: -251.726 where: short stacking energy: -116.595 Base-Backbone interact. energy: -0.106 local terms energy: -120.857593 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -39.487 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: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -351.412604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.412604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.496743 (E_RNA) where: Base-Base interactions energy: -237.131 where: short stacking energy: -99.850 Base-Backbone interact. energy: -0.020 local terms energy: -114.345954 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -32.242 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: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -329.267746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.267746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.873823 (E_RNA) where: Base-Base interactions energy: -224.855 where: short stacking energy: -96.540 Base-Backbone interact. energy: -0.056 local terms energy: -104.962146 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -27.167 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: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -341.214923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.214923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.235107 (E_RNA) where: Base-Base interactions energy: -230.543 where: short stacking energy: -100.312 Base-Backbone interact. energy: -0.102 local terms energy: -110.589814 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -323.154333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.154333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.201942 (E_RNA) where: Base-Base interactions energy: -219.035 where: short stacking energy: -94.386 Base-Backbone interact. energy: -0.003 local terms energy: -105.163790 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -28.918 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: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -384.321698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.321698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.521273 (E_RNA) where: Base-Base interactions energy: -263.123 where: short stacking energy: -115.682 Base-Backbone interact. energy: -1.079 local terms energy: -120.319459 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -34.507 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: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -383.387963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.387963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.389546 (E_RNA) where: Base-Base interactions energy: -260.602 where: short stacking energy: -112.609 Base-Backbone interact. energy: -0.002 local terms energy: -122.784646 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -379.140778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.140778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.260216 (E_RNA) where: Base-Base interactions energy: -263.049 where: short stacking energy: -114.879 Base-Backbone interact. energy: -0.015 local terms energy: -116.195770 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -36.128 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: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -369.786964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.786964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.345720 (E_RNA) where: Base-Base interactions energy: -253.309 where: short stacking energy: -116.574 Base-Backbone interact. energy: -0.218 local terms energy: -116.818676 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -35.121 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: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -370.170248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.170248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.310576 (E_RNA) where: Base-Base interactions energy: -245.485 where: short stacking energy: -110.271 Base-Backbone interact. energy: -0.070 local terms energy: -124.755489 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -355.883209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.883209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.780529 (E_RNA) where: Base-Base interactions energy: -246.777 where: short stacking energy: -113.009 Base-Backbone interact. energy: -0.004 local terms energy: -109.999820 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -33.360 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: 128 Temperature: 1.200000 Total energy: -347.708671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.708671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.842951 (E_RNA) where: Base-Base interactions energy: -242.180 where: short stacking energy: -105.745 Base-Backbone interact. energy: -0.446 local terms energy: -105.217035 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -344.425286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.425286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.103453 (E_RNA) where: Base-Base interactions energy: -237.071 where: short stacking energy: -102.138 Base-Backbone interact. energy: -0.160 local terms energy: -107.873032 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -30.068 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: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -320.876458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.876458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.106133 (E_RNA) where: Base-Base interactions energy: -226.813 where: short stacking energy: -100.910 Base-Backbone interact. energy: -0.090 local terms energy: -94.203098 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -33.965 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: 128 Temperature: 1.350000 Total energy: -338.037736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.037736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.214280 (E_RNA) where: Base-Base interactions energy: -225.874 where: short stacking energy: -97.544 Base-Backbone interact. energy: -0.636 local terms energy: -111.704219 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -31.022 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: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -396.882495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.882495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.920941 (E_RNA) where: Base-Base interactions energy: -269.352 where: short stacking energy: -124.139 Base-Backbone interact. energy: -0.026 local terms energy: -127.542506 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -36.965 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: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -381.408405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.408405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.677742 (E_RNA) where: Base-Base interactions energy: -264.445 where: short stacking energy: -111.316 Base-Backbone interact. energy: -0.012 local terms energy: -117.221012 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -369.531572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.531572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.054167 (E_RNA) where: Base-Base interactions energy: -251.204 where: short stacking energy: -111.211 Base-Backbone interact. energy: -0.023 local terms energy: -118.826844 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -35.294 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: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -369.086283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.086283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.361786 (E_RNA) where: Base-Base interactions energy: -252.567 where: short stacking energy: -114.435 Base-Backbone interact. energy: -0.384 local terms energy: -116.411526 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -362.984347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.984347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.304217 (E_RNA) where: Base-Base interactions energy: -254.481 where: short stacking energy: -99.952 Base-Backbone interact. energy: -0.315 local terms energy: -108.507257 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -30.256 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: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -350.761996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.761996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.012330 (E_RNA) where: Base-Base interactions energy: -246.969 where: short stacking energy: -107.582 Base-Backbone interact. energy: -0.018 local terms energy: -104.024701 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -9.815 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -361.229574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.229574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.486978 (E_RNA) where: Base-Base interactions energy: -249.058 where: short stacking energy: -115.284 Base-Backbone interact. energy: -0.693 local terms energy: -111.736136 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -319.441624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.441624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.000214 (E_RNA) where: Base-Base interactions energy: -225.109 where: short stacking energy: -91.260 Base-Backbone interact. energy: -0.163 local terms energy: -94.727470 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -24.447 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: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -336.964514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.964514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.177006 (E_RNA) where: Base-Base interactions energy: -224.766 where: short stacking energy: -101.235 Base-Backbone interact. energy: -0.097 local terms energy: -112.313990 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -33.461 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: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -321.371053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.371053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.249698 (E_RNA) where: Base-Base interactions energy: -217.731 where: short stacking energy: -94.578 Base-Backbone interact. energy: -0.390 local terms energy: -104.128836 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -381.895944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.895944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.124210 (E_RNA) where: Base-Base interactions energy: -260.593 where: short stacking energy: -112.539 Base-Backbone interact. energy: -0.051 local terms energy: -121.480121 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -387.586478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.586478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.728490 (E_RNA) where: Base-Base interactions energy: -260.942 where: short stacking energy: -111.670 Base-Backbone interact. energy: 0.130 local terms energy: -126.916088 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -38.340 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: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -372.077961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.077961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.098694 (E_RNA) where: Base-Base interactions energy: -243.772 where: short stacking energy: -98.667 Base-Backbone interact. energy: -0.150 local terms energy: -128.176204 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -373.335053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.335053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.532240 (E_RNA) where: Base-Base interactions energy: -257.452 where: short stacking energy: -112.833 Base-Backbone interact. energy: -0.058 local terms energy: -116.022031 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -366.079105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.079105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.318833 (E_RNA) where: Base-Base interactions energy: -246.936 where: short stacking energy: -98.854 Base-Backbone interact. energy: -0.566 local terms energy: -118.816100 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -355.680058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.680058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.729539 (E_RNA) where: Base-Base interactions energy: -240.037 where: short stacking energy: -104.231 Base-Backbone interact. energy: -0.286 local terms energy: -115.406492 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -352.490725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.490725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.779740 (E_RNA) where: Base-Base interactions energy: -248.255 where: short stacking energy: -114.594 Base-Backbone interact. energy: -0.009 local terms energy: -104.515557 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -37.148 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: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -340.948427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.948427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.310170 (E_RNA) where: Base-Base interactions energy: -239.254 where: short stacking energy: -112.556 Base-Backbone interact. energy: -0.001 local terms energy: -102.055406 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -32.988 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: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -322.960484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.960484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.096795 (E_RNA) where: Base-Base interactions energy: -228.979 where: short stacking energy: -101.004 Base-Backbone interact. energy: 0.668 local terms energy: -94.785677 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -286.038401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.038401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.149653 (E_RNA) where: Base-Base interactions energy: -203.681 where: short stacking energy: -74.730 Base-Backbone interact. energy: 0.913 local terms energy: -83.382046 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -16.100 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -393.961474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.961474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.182491 (E_RNA) where: Base-Base interactions energy: -262.198 where: short stacking energy: -121.888 Base-Backbone interact. energy: -0.035 local terms energy: -131.949342 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -38.738 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: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -389.653993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.653993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.711143 (E_RNA) where: Base-Base interactions energy: -268.052 where: short stacking energy: -124.048 Base-Backbone interact. energy: -0.025 local terms energy: -121.634391 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -383.801440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.801440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.923638 (E_RNA) where: Base-Base interactions energy: -265.340 where: short stacking energy: -117.823 Base-Backbone interact. energy: -0.004 local terms energy: -118.579660 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -36.240 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: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -376.108779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.108779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.235103 (E_RNA) where: Base-Base interactions energy: -256.549 where: short stacking energy: -110.145 Base-Backbone interact. energy: -0.161 local terms energy: -119.525514 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -37.716 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: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -366.735756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.735756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.987124 (E_RNA) where: Base-Base interactions energy: -256.796 where: short stacking energy: -115.741 Base-Backbone interact. energy: 0.564 local terms energy: -110.755587 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -31.954 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: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -361.764304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.764304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.055172 (E_RNA) where: Base-Base interactions energy: -240.008 where: short stacking energy: -110.111 Base-Backbone interact. energy: -0.055 local terms energy: -121.992669 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -352.183881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.183881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.289790 (E_RNA) where: Base-Base interactions energy: -243.824 where: short stacking energy: -105.390 Base-Backbone interact. energy: -0.208 local terms energy: -108.258237 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -321.346518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.346518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.988350 (E_RNA) where: Base-Base interactions energy: -225.770 where: short stacking energy: -96.665 Base-Backbone interact. energy: -0.190 local terms energy: -96.028174 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -29.437 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: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -337.995764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.995764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.154473 (E_RNA) where: Base-Base interactions energy: -231.839 where: short stacking energy: -104.495 Base-Backbone interact. energy: 0.365 local terms energy: -106.680834 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -30.337 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -324.696763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.696763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.958717 (E_RNA) where: Base-Base interactions energy: -228.385 where: short stacking energy: -101.710 Base-Backbone interact. energy: -0.154 local terms energy: -96.419373 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -28.105 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: 132 Temperature: 0.900000 Total energy: -396.535660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.535660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.646387 (E_RNA) where: Base-Base interactions energy: -277.552 where: short stacking energy: -124.892 Base-Backbone interact. energy: -0.001 local terms energy: -119.093263 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -388.399706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.399706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.458925 (E_RNA) where: Base-Base interactions energy: -264.092 where: short stacking energy: -119.957 Base-Backbone interact. energy: -0.090 local terms energy: -124.276772 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -368.140526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.140526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.382158 (E_RNA) where: Base-Base interactions energy: -257.148 where: short stacking energy: -113.588 Base-Backbone interact. energy: -0.015 local terms energy: -111.219318 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -31.961 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: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -366.173538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.173538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.296377 (E_RNA) where: Base-Base interactions energy: -257.904 where: short stacking energy: -106.325 Base-Backbone interact. energy: -0.007 local terms energy: -108.385591 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -366.937850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.937850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.112774 (E_RNA) where: Base-Base interactions energy: -257.631 where: short stacking energy: -107.966 Base-Backbone interact. energy: -0.107 local terms energy: -109.374251 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -349.865088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.865088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.932583 (E_RNA) where: Base-Base interactions energy: -238.774 where: short stacking energy: -101.462 Base-Backbone interact. energy: -0.184 local terms energy: -110.974460 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -354.784706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.784706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.210852 (E_RNA) where: Base-Base interactions energy: -245.167 where: short stacking energy: -102.978 Base-Backbone interact. energy: -0.027 local terms energy: -110.017112 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -31.034 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: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -342.195469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.195469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.351250 (E_RNA) where: Base-Base interactions energy: -228.691 where: short stacking energy: -97.352 Base-Backbone interact. energy: -0.611 local terms energy: -113.048609 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -351.207923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.207923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.555945 (E_RNA) where: Base-Base interactions energy: -235.055 where: short stacking energy: -102.478 Base-Backbone interact. energy: -1.908 local terms energy: -114.593315 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -328.878336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.878336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.047398 (E_RNA) where: Base-Base interactions energy: -231.431 where: short stacking energy: -96.076 Base-Backbone interact. energy: 4.040 local terms energy: -101.656668 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -33.658 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: 133 Temperature: 0.900000 Total energy: -387.308027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.308027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.423989 (E_RNA) where: Base-Base interactions energy: -259.850 where: short stacking energy: -115.634 Base-Backbone interact. energy: -0.782 local terms energy: -126.792696 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -32.241 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: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -382.924793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.924793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.124493 (E_RNA) where: Base-Base interactions energy: -255.602 where: short stacking energy: -111.839 Base-Backbone interact. energy: -0.150 local terms energy: -127.372099 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -386.044503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.044503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.144369 (E_RNA) where: Base-Base interactions energy: -264.585 where: short stacking energy: -128.601 Base-Backbone interact. energy: -0.596 local terms energy: -120.962989 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -36.004 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: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -372.712858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.712858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.281936 (E_RNA) where: Base-Base interactions energy: -259.376 where: short stacking energy: -121.669 Base-Backbone interact. energy: -0.218 local terms energy: -113.687850 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -36.415 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: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -374.998083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.998083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.680690 (E_RNA) where: Base-Base interactions energy: -259.008 where: short stacking energy: -123.143 Base-Backbone interact. energy: -0.168 local terms energy: -116.504969 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -36.778 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: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -357.375607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.375607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.539269 (E_RNA) where: Base-Base interactions energy: -244.239 where: short stacking energy: -109.980 Base-Backbone interact. energy: 0.198 local terms energy: -113.498684 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -342.773360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.773360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.886314 (E_RNA) where: Base-Base interactions energy: -241.355 where: short stacking energy: -105.122 Base-Backbone interact. energy: -0.002 local terms energy: -101.529158 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -344.712184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.712184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.855098 (E_RNA) where: Base-Base interactions energy: -233.067 where: short stacking energy: -100.195 Base-Backbone interact. energy: -0.107 local terms energy: -111.681448 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -350.250641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.250641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.715890 (E_RNA) where: Base-Base interactions energy: -239.349 where: short stacking energy: -101.543 Base-Backbone interact. energy: -0.710 local terms energy: -110.656911 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -35.041 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: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -320.339576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.339576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.883345 (E_RNA) where: Base-Base interactions energy: -223.129 where: short stacking energy: -100.357 Base-Backbone interact. energy: -0.008 local terms energy: -98.746068 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -33.498 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: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -388.429041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.429041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.926015 (E_RNA) where: Base-Base interactions energy: -262.606 where: short stacking energy: -114.196 Base-Backbone interact. energy: 3.763 local terms energy: -130.083107 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -34.508 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: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -382.754142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.754142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.794628 (E_RNA) where: Base-Base interactions energy: -265.116 where: short stacking energy: -118.007 Base-Backbone interact. energy: -0.003 local terms energy: -117.675475 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -372.191647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.191647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.407910 (E_RNA) where: Base-Base interactions energy: -249.386 where: short stacking energy: -118.679 Base-Backbone interact. energy: -0.196 local terms energy: -122.826601 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -35.712 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: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -375.584747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.584747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.120660 (E_RNA) where: Base-Base interactions energy: -259.489 where: short stacking energy: -116.100 Base-Backbone interact. energy: -0.400 local terms energy: -116.231464 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -36.358 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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -374.936063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.936063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.512328 (E_RNA) where: Base-Base interactions energy: -243.681 where: short stacking energy: -116.787 Base-Backbone interact. energy: -0.682 local terms energy: -131.149402 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -37.385 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: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -352.596298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.596298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.474417 (E_RNA) where: Base-Base interactions energy: -233.962 where: short stacking energy: -104.189 Base-Backbone interact. energy: -0.044 local terms energy: -119.469101 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -33.591 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: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -343.030677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.030677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.190090 (E_RNA) where: Base-Base interactions energy: -234.195 where: short stacking energy: -103.160 Base-Backbone interact. energy: -0.244 local terms energy: -108.750856 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -28.626 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: 134 Temperature: 1.250000 Total energy: -344.294798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.294798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.552056 (E_RNA) where: Base-Base interactions energy: -234.077 where: short stacking energy: -103.500 Base-Backbone interact. energy: 2.166 local terms energy: -112.640732 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -336.993664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.993664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.144468 (E_RNA) where: Base-Base interactions energy: -233.593 where: short stacking energy: -104.119 Base-Backbone interact. energy: -0.040 local terms energy: -103.511153 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -329.988978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.988978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.298748 (E_RNA) where: Base-Base interactions energy: -233.166 where: short stacking energy: -99.360 Base-Backbone interact. energy: -0.005 local terms energy: -97.128043 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -379.763122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.763122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.877074 (E_RNA) where: Base-Base interactions energy: -249.766 where: short stacking energy: -112.258 Base-Backbone interact. energy: -0.081 local terms energy: -130.030402 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -388.585346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.585346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.585346 (E_RNA) where: Base-Base interactions energy: -268.023 where: short stacking energy: -126.395 Base-Backbone interact. energy: -0.913 local terms energy: -119.648930 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -373.031024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.031024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.336510 (E_RNA) where: Base-Base interactions energy: -257.109 where: short stacking energy: -112.470 Base-Backbone interact. energy: -0.004 local terms energy: -116.223841 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -385.445237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.445237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.570935 (E_RNA) where: Base-Base interactions energy: -257.674 where: short stacking energy: -121.413 Base-Backbone interact. energy: -0.296 local terms energy: -127.600835 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -35.000 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: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -367.722768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.722768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.825455 (E_RNA) where: Base-Base interactions energy: -250.951 where: short stacking energy: -117.213 Base-Backbone interact. energy: -1.095 local terms energy: -115.779961 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -366.801485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.801485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.020664 (E_RNA) where: Base-Base interactions energy: -249.435 where: short stacking energy: -114.411 Base-Backbone interact. energy: -0.197 local terms energy: -117.389024 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -342.569622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.569622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.786488 (E_RNA) where: Base-Base interactions energy: -233.130 where: short stacking energy: -101.386 Base-Backbone interact. energy: -0.682 local terms energy: -108.974027 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -29.627 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: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -333.007424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.007424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.178616 (E_RNA) where: Base-Base interactions energy: -230.518 where: short stacking energy: -91.219 Base-Backbone interact. energy: -0.242 local terms energy: -102.419214 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -337.763404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.763404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.454606 (E_RNA) where: Base-Base interactions energy: -236.741 where: short stacking energy: -111.422 Base-Backbone interact. energy: -0.039 local terms energy: -101.674667 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -29.194 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: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -330.382559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.382559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.485001 (E_RNA) where: Base-Base interactions energy: -236.234 where: short stacking energy: -108.156 Base-Backbone interact. energy: -0.045 local terms energy: -94.206035 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -9.758 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -29.070 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -394.901758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.901758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.991056 (E_RNA) where: Base-Base interactions energy: -266.358 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.137 local terms energy: -128.496757 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -369.653695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.653695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.046413 (E_RNA) where: Base-Base interactions energy: -246.140 where: short stacking energy: -113.592 Base-Backbone interact. energy: -0.094 local terms energy: -123.812579 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -388.374774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.374774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.451089 (E_RNA) where: Base-Base interactions energy: -266.591 where: short stacking energy: -122.461 Base-Backbone interact. energy: -0.024 local terms energy: -121.836925 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -38.136 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: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -370.865621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.865621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.890360 (E_RNA) where: Base-Base interactions energy: -253.805 where: short stacking energy: -115.691 Base-Backbone interact. energy: -0.179 local terms energy: -116.906810 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -36.105 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: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -361.426084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.426084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.636318 (E_RNA) where: Base-Base interactions energy: -249.058 where: short stacking energy: -110.579 Base-Backbone interact. energy: -0.031 local terms energy: -112.547251 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -366.091238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.091238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.195912 (E_RNA) where: Base-Base interactions energy: -244.540 where: short stacking energy: -111.941 Base-Backbone interact. energy: 0.086 local terms energy: -121.742277 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -350.992339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.992339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.202116 (E_RNA) where: Base-Base interactions energy: -240.362 where: short stacking energy: -107.282 Base-Backbone interact. energy: -0.003 local terms energy: -110.837089 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -32.251 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: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -334.832805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.832805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.240116 (E_RNA) where: Base-Base interactions energy: -247.410 where: short stacking energy: -105.552 Base-Backbone interact. energy: 2.458 local terms energy: -90.288071 where: bonds (distance) C4'-P energy: -14.076 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -326.833358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.833358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.060512 (E_RNA) where: Base-Base interactions energy: -226.101 where: short stacking energy: -97.290 Base-Backbone interact. energy: -0.296 local terms energy: -100.664139 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -29.573 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -309.510716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.510716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.577121 (E_RNA) where: Base-Base interactions energy: -209.999 where: short stacking energy: -93.868 Base-Backbone interact. energy: 0.507 local terms energy: -101.084676 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -30.397 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: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -380.064996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.064996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.092488 (E_RNA) where: Base-Base interactions energy: -258.449 where: short stacking energy: -116.732 Base-Backbone interact. energy: -1.201 local terms energy: -120.442762 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -377.733806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.733806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.035925 (E_RNA) where: Base-Base interactions energy: -264.966 where: short stacking energy: -120.557 Base-Backbone interact. energy: -0.306 local terms energy: -112.763187 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -364.446527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.446527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.717266 (E_RNA) where: Base-Base interactions energy: -248.873 where: short stacking energy: -104.411 Base-Backbone interact. energy: -0.172 local terms energy: -115.672738 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -30.106 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -379.016200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.016200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.035080 (E_RNA) where: Base-Base interactions energy: -264.060 where: short stacking energy: -118.959 Base-Backbone interact. energy: -0.116 local terms energy: -114.858783 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -352.859018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.859018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.098096 (E_RNA) where: Base-Base interactions energy: -248.508 where: short stacking energy: -111.957 Base-Backbone interact. energy: 0.247 local terms energy: -104.837551 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -365.674123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.674123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.055325 (E_RNA) where: Base-Base interactions energy: -246.772 where: short stacking energy: -112.508 Base-Backbone interact. energy: -0.051 local terms energy: -119.232469 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -37.788 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: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -348.859130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.859130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.058199 (E_RNA) where: Base-Base interactions energy: -236.303 where: short stacking energy: -103.015 Base-Backbone interact. energy: -0.783 local terms energy: -111.971479 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -29.480 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: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -338.507962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.507962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.013439 (E_RNA) where: Base-Base interactions energy: -234.636 where: short stacking energy: -102.478 Base-Backbone interact. energy: -0.001 local terms energy: -104.376104 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -33.116 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: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -333.752012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.752012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.033764 (E_RNA) where: Base-Base interactions energy: -226.280 where: short stacking energy: -95.854 Base-Backbone interact. energy: -0.016 local terms energy: -107.736886 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -341.295125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.295125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.786835 (E_RNA) where: Base-Base interactions energy: -223.782 where: short stacking energy: -95.457 Base-Backbone interact. energy: -0.029 local terms energy: -117.975408 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -29.430 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: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -390.650705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.650705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.693646 (E_RNA) where: Base-Base interactions energy: -262.924 where: short stacking energy: -119.943 Base-Backbone interact. energy: -0.100 local terms energy: -127.669173 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -383.321673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.321673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.434667 (E_RNA) where: Base-Base interactions energy: -261.494 where: short stacking energy: -116.112 Base-Backbone interact. energy: -0.837 local terms energy: -121.104117 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -381.651615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.651615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.057716 (E_RNA) where: Base-Base interactions energy: -253.771 where: short stacking energy: -111.049 Base-Backbone interact. energy: 0.359 local terms energy: -128.645397 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -32.872 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: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -368.569406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.569406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.936953 (E_RNA) where: Base-Base interactions energy: -253.983 where: short stacking energy: -115.542 Base-Backbone interact. energy: -0.280 local terms energy: -114.673794 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -368.104070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.104070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.231042 (E_RNA) where: Base-Base interactions energy: -257.349 where: short stacking energy: -117.156 Base-Backbone interact. energy: -0.016 local terms energy: -110.865985 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -34.088 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: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -358.099290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.099290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.217968 (E_RNA) where: Base-Base interactions energy: -232.905 where: short stacking energy: -98.927 Base-Backbone interact. energy: -0.615 local terms energy: -124.697804 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -357.132481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.132481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.177961 (E_RNA) where: Base-Base interactions energy: -240.533 where: short stacking energy: -109.075 Base-Backbone interact. energy: -0.751 local terms energy: -115.893665 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -333.407120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.407120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.748330 (E_RNA) where: Base-Base interactions energy: -225.829 where: short stacking energy: -97.844 Base-Backbone interact. energy: -0.769 local terms energy: -107.150956 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -327.814683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.814683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.912206 (E_RNA) where: Base-Base interactions energy: -225.414 where: short stacking energy: -96.133 Base-Backbone interact. energy: -0.409 local terms energy: -102.089428 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -324.088638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.088638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.531435 (E_RNA) where: Base-Base interactions energy: -223.379 where: short stacking energy: -94.435 Base-Backbone interact. energy: -0.105 local terms energy: -101.047152 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -32.032 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: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -383.744924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.744924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.899237 (E_RNA) where: Base-Base interactions energy: -269.626 where: short stacking energy: -120.577 Base-Backbone interact. energy: -0.189 local terms energy: -114.084389 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -31.276 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: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -379.419536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.419536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.517526 (E_RNA) where: Base-Base interactions energy: -263.910 where: short stacking energy: -119.292 Base-Backbone interact. energy: -1.441 local terms energy: -114.165847 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -372.639257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.639257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.690296 (E_RNA) where: Base-Base interactions energy: -256.843 where: short stacking energy: -119.203 Base-Backbone interact. energy: -0.244 local terms energy: -115.603070 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -36.857 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: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -368.080409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.080409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.223354 (E_RNA) where: Base-Base interactions energy: -249.095 where: short stacking energy: -110.280 Base-Backbone interact. energy: -0.691 local terms energy: -118.437896 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -36.674 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: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -365.198523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.198523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.451665 (E_RNA) where: Base-Base interactions energy: -245.289 where: short stacking energy: -109.682 Base-Backbone interact. energy: -0.032 local terms energy: -120.130826 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -34.592 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: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -368.365174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.365174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.583942 (E_RNA) where: Base-Base interactions energy: -253.229 where: short stacking energy: -109.368 Base-Backbone interact. energy: -0.317 local terms energy: -115.037977 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -346.658902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.658902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.712712 (E_RNA) where: Base-Base interactions energy: -242.766 where: short stacking energy: -112.571 Base-Backbone interact. energy: -0.022 local terms energy: -103.924511 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -342.681619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.681619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.080943 (E_RNA) where: Base-Base interactions energy: -238.295 where: short stacking energy: -98.634 Base-Backbone interact. energy: -0.421 local terms energy: -104.364994 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -31.676 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: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -310.610011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.610011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.291000 (E_RNA) where: Base-Base interactions energy: -202.231 where: short stacking energy: -90.008 Base-Backbone interact. energy: -0.056 local terms energy: -109.003599 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -32.611 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: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -330.428404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.428404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.641948 (E_RNA) where: Base-Base interactions energy: -226.878 where: short stacking energy: -97.486 Base-Backbone interact. energy: -0.396 local terms energy: -103.367703 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -397.322619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.322619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.433059 (E_RNA) where: Base-Base interactions energy: -278.111 where: short stacking energy: -122.281 Base-Backbone interact. energy: -0.303 local terms energy: -119.018621 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -377.602437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.602437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.845921 (E_RNA) where: Base-Base interactions energy: -255.619 where: short stacking energy: -118.969 Base-Backbone interact. energy: -0.099 local terms energy: -122.128154 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -370.582776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.582776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.397034 (E_RNA) where: Base-Base interactions energy: -262.346 where: short stacking energy: -115.402 Base-Backbone interact. energy: -0.772 local terms energy: -108.279095 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -30.768 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: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -368.321998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.321998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.441516 (E_RNA) where: Base-Base interactions energy: -252.225 where: short stacking energy: -111.787 Base-Backbone interact. energy: -1.623 local terms energy: -114.593304 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -374.053332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.053332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.444348 (E_RNA) where: Base-Base interactions energy: -260.277 where: short stacking energy: -115.407 Base-Backbone interact. energy: -1.451 local terms energy: -112.717094 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -36.207 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: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -357.953732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.953732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.339553 (E_RNA) where: Base-Base interactions energy: -237.397 where: short stacking energy: -109.181 Base-Backbone interact. energy: -0.775 local terms energy: -120.167530 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -33.673 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: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -345.797753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.797753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.847583 (E_RNA) where: Base-Base interactions energy: -242.313 where: short stacking energy: -106.642 Base-Backbone interact. energy: -0.084 local terms energy: -103.450661 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -334.185746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.185746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.553916 (E_RNA) where: Base-Base interactions energy: -235.191 where: short stacking energy: -103.893 Base-Backbone interact. energy: -0.919 local terms energy: -98.443168 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -324.952371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.952371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.215009 (E_RNA) where: Base-Base interactions energy: -216.854 where: short stacking energy: -99.390 Base-Backbone interact. energy: -0.019 local terms energy: -108.342530 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -27.359 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: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -306.991848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.991848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.031102 (E_RNA) where: Base-Base interactions energy: -217.724 where: short stacking energy: -93.990 Base-Backbone interact. energy: -0.272 local terms energy: -89.035810 where: bonds (distance) C4'-P energy: -9.029 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -395.448736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.448736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.609366 (E_RNA) where: Base-Base interactions energy: -271.415 where: short stacking energy: -121.246 Base-Backbone interact. energy: -0.010 local terms energy: -124.184203 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -388.371075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.371075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.437925 (E_RNA) where: Base-Base interactions energy: -266.744 where: short stacking energy: -117.917 Base-Backbone interact. energy: -0.332 local terms energy: -121.362753 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -35.622 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: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -372.279974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.279974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.737764 (E_RNA) where: Base-Base interactions energy: -254.462 where: short stacking energy: -115.369 Base-Backbone interact. energy: -0.040 local terms energy: -118.235722 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -371.044290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.044290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.369866 (E_RNA) where: Base-Base interactions energy: -244.142 where: short stacking energy: -112.442 Base-Backbone interact. energy: -0.005 local terms energy: -127.222971 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -369.958232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.958232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.254035 (E_RNA) where: Base-Base interactions energy: -250.483 where: short stacking energy: -115.863 Base-Backbone interact. energy: -0.001 local terms energy: -119.769678 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -36.524 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: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -351.801799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.801799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.901349 (E_RNA) where: Base-Base interactions energy: -239.781 where: short stacking energy: -103.358 Base-Backbone interact. energy: -0.004 local terms energy: -112.116589 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -354.068238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.068238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.546847 (E_RNA) where: Base-Base interactions energy: -238.980 where: short stacking energy: -105.315 Base-Backbone interact. energy: -0.017 local terms energy: -115.550004 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -33.640 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: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -341.260936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.260936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.505517 (E_RNA) where: Base-Base interactions energy: -239.156 where: short stacking energy: -111.791 Base-Backbone interact. energy: -0.038 local terms energy: -102.312122 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -34.719 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: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -334.484076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.484076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.940181 (E_RNA) where: Base-Base interactions energy: -231.413 where: short stacking energy: -102.504 Base-Backbone interact. energy: -0.746 local terms energy: -102.780735 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -31.187 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: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -321.181335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.181335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.552559 (E_RNA) where: Base-Base interactions energy: -226.613 where: short stacking energy: -98.741 Base-Backbone interact. energy: -0.062 local terms energy: -94.877470 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -30.693 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: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -394.098238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.098238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.147749 (E_RNA) where: Base-Base interactions energy: -267.589 where: short stacking energy: -119.677 Base-Backbone interact. energy: 1.697 local terms energy: -128.256004 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -384.823213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.823213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.166275 (E_RNA) where: Base-Base interactions energy: -266.060 where: short stacking energy: -114.956 Base-Backbone interact. energy: -0.286 local terms energy: -118.820851 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -380.026492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.026492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.304625 (E_RNA) where: Base-Base interactions energy: -262.361 where: short stacking energy: -114.355 Base-Backbone interact. energy: -0.264 local terms energy: -117.678988 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -35.565 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: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -377.861219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.861219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.937175 (E_RNA) where: Base-Base interactions energy: -252.668 where: short stacking energy: -109.768 Base-Backbone interact. energy: -0.161 local terms energy: -125.108361 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -37.944 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: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -356.839234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.839234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.894320 (E_RNA) where: Base-Base interactions energy: -252.079 where: short stacking energy: -111.853 Base-Backbone interact. energy: -0.033 local terms energy: -104.782345 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -360.591478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.591478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.831315 (E_RNA) where: Base-Base interactions energy: -244.853 where: short stacking energy: -111.212 Base-Backbone interact. energy: -0.044 local terms energy: -115.934548 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -36.756 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: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -342.672398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.672398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.950569 (E_RNA) where: Base-Base interactions energy: -226.657 where: short stacking energy: -106.210 Base-Backbone interact. energy: -0.385 local terms energy: -115.908663 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -34.682 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: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -308.233708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.233708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.507054 (E_RNA) where: Base-Base interactions energy: -209.512 where: short stacking energy: -77.960 Base-Backbone interact. energy: -0.017 local terms energy: -98.978537 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -333.408582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.408582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.737385 (E_RNA) where: Base-Base interactions energy: -227.498 where: short stacking energy: -107.168 Base-Backbone interact. energy: 1.952 local terms energy: -108.192340 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -30.451 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: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -320.257350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.257350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.462209 (E_RNA) where: Base-Base interactions energy: -229.309 where: short stacking energy: -92.911 Base-Backbone interact. energy: -0.092 local terms energy: -91.060730 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -28.863 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: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -405.272337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.272337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.365627 (E_RNA) where: Base-Base interactions energy: -274.082 where: short stacking energy: -120.104 Base-Backbone interact. energy: -0.001 local terms energy: -131.282548 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -380.334455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.334455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.439105 (E_RNA) where: Base-Base interactions energy: -267.006 where: short stacking energy: -113.922 Base-Backbone interact. energy: -0.001 local terms energy: -113.431703 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -33.537 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: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -385.611951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.611951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.722784 (E_RNA) where: Base-Base interactions energy: -259.764 where: short stacking energy: -118.665 Base-Backbone interact. energy: -0.348 local terms energy: -125.610517 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -370.437872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.437872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.637888 (E_RNA) where: Base-Base interactions energy: -251.031 where: short stacking energy: -106.118 Base-Backbone interact. energy: -0.738 local terms energy: -118.868661 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -31.645 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -356.201824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.201824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.840475 (E_RNA) where: Base-Base interactions energy: -237.771 where: short stacking energy: -104.233 Base-Backbone interact. energy: -0.626 local terms energy: -118.444060 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -33.859 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: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -354.466129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.466129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.615122 (E_RNA) where: Base-Base interactions energy: -241.697 where: short stacking energy: -104.996 Base-Backbone interact. energy: -0.124 local terms energy: -112.794259 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -358.864567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.864567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.878572 (E_RNA) where: Base-Base interactions energy: -243.261 where: short stacking energy: -101.155 Base-Backbone interact. energy: -0.262 local terms energy: -115.355532 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -338.191229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.191229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.353082 (E_RNA) where: Base-Base interactions energy: -228.416 where: short stacking energy: -92.888 Base-Backbone interact. energy: -0.026 local terms energy: -109.910388 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -29.625 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: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -337.343438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.343438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.475489 (E_RNA) where: Base-Base interactions energy: -237.114 where: short stacking energy: -101.103 Base-Backbone interact. energy: -0.126 local terms energy: -100.236253 where: bonds (distance) C4'-P energy: -9.856 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -32.940 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: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -309.825232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.825232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.020899 (E_RNA) where: Base-Base interactions energy: -225.191 where: short stacking energy: -97.368 Base-Backbone interact. energy: -0.011 local terms energy: -84.818535 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -3.817 tors. eta vs tors. theta energy: -31.607 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: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -397.069507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.069507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.630818 (E_RNA) where: Base-Base interactions energy: -274.755 where: short stacking energy: -124.089 Base-Backbone interact. energy: -0.001 local terms energy: -122.875501 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -392.366861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.366861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.531120 (E_RNA) where: Base-Base interactions energy: -261.345 where: short stacking energy: -119.354 Base-Backbone interact. energy: -0.323 local terms energy: -130.863134 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -378.973595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.973595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.978598 (E_RNA) where: Base-Base interactions energy: -254.994 where: short stacking energy: -115.789 Base-Backbone interact. energy: -0.151 local terms energy: -123.833446 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -34.532 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: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -373.649524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.649524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.056856 (E_RNA) where: Base-Base interactions energy: -252.091 where: short stacking energy: -109.881 Base-Backbone interact. energy: -0.001 local terms energy: -121.964869 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -35.798 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: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -368.611043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.611043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.794202 (E_RNA) where: Base-Base interactions energy: -243.797 where: short stacking energy: -105.487 Base-Backbone interact. energy: -0.506 local terms energy: -124.491976 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -347.488617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.488617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.913723 (E_RNA) where: Base-Base interactions energy: -244.569 where: short stacking energy: -98.897 Base-Backbone interact. energy: -0.107 local terms energy: -103.237928 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -25.709 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: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -346.378986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.378986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.447995 (E_RNA) where: Base-Base interactions energy: -235.344 where: short stacking energy: -106.204 Base-Backbone interact. energy: 0.009 local terms energy: -111.112057 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -345.368339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.368339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.445792 (E_RNA) where: Base-Base interactions energy: -232.331 where: short stacking energy: -103.415 Base-Backbone interact. energy: -0.005 local terms energy: -113.109849 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -333.837800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.837800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.136921 (E_RNA) where: Base-Base interactions energy: -236.949 where: short stacking energy: -90.206 Base-Backbone interact. energy: -0.004 local terms energy: -97.183516 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -32.669 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: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -321.349809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.349809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.930660 (E_RNA) where: Base-Base interactions energy: -213.078 where: short stacking energy: -94.804 Base-Backbone interact. energy: -0.194 local terms energy: -108.658047 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -32.479 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: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -400.703339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.703339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.825493 (E_RNA) where: Base-Base interactions energy: -268.484 where: short stacking energy: -124.658 Base-Backbone interact. energy: -0.412 local terms energy: -131.929438 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -391.304432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.304432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.470660 (E_RNA) where: Base-Base interactions energy: -263.807 where: short stacking energy: -114.990 Base-Backbone interact. energy: -0.430 local terms energy: -127.233201 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -372.489174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.489174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.806453 (E_RNA) where: Base-Base interactions energy: -261.718 where: short stacking energy: -121.672 Base-Backbone interact. energy: -0.105 local terms energy: -110.983156 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -364.049996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.049996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.209703 (E_RNA) where: Base-Base interactions energy: -242.833 where: short stacking energy: -110.293 Base-Backbone interact. energy: -0.044 local terms energy: -121.332085 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -368.628846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.628846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.799669 (E_RNA) where: Base-Base interactions energy: -256.556 where: short stacking energy: -107.453 Base-Backbone interact. energy: -0.167 local terms energy: -112.076324 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -364.234350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.234350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.538219 (E_RNA) where: Base-Base interactions energy: -249.650 where: short stacking energy: -108.267 Base-Backbone interact. energy: 0.203 local terms energy: -115.091773 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -31.947 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: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -347.473236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.473236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.589929 (E_RNA) where: Base-Base interactions energy: -236.848 where: short stacking energy: -103.520 Base-Backbone interact. energy: 0.018 local terms energy: -110.760313 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -336.042360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.042360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.420194 (E_RNA) where: Base-Base interactions energy: -229.297 where: short stacking energy: -102.866 Base-Backbone interact. energy: -0.461 local terms energy: -106.662358 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -327.232669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.232669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.704351 (E_RNA) where: Base-Base interactions energy: -224.957 where: short stacking energy: -99.562 Base-Backbone interact. energy: -0.054 local terms energy: -102.693397 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -334.381813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.381813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.460434 (E_RNA) where: Base-Base interactions energy: -233.628 where: short stacking energy: -90.362 Base-Backbone interact. energy: -0.161 local terms energy: -100.671407 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -395.582810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.582810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.632575 (E_RNA) where: Base-Base interactions energy: -266.390 where: short stacking energy: -122.532 Base-Backbone interact. energy: -0.002 local terms energy: -129.240814 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -384.106876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.106876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.214431 (E_RNA) where: Base-Base interactions energy: -261.094 where: short stacking energy: -116.849 Base-Backbone interact. energy: 0.299 local terms energy: -123.419094 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -379.432769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.432769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.704755 (E_RNA) where: Base-Base interactions energy: -258.687 where: short stacking energy: -110.100 Base-Backbone interact. energy: -0.002 local terms energy: -121.015806 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -36.090 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: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -372.381859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.381859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.596657 (E_RNA) where: Base-Base interactions energy: -249.150 where: short stacking energy: -110.115 Base-Backbone interact. energy: -0.673 local terms energy: -122.773304 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -32.296 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: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -359.414406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.414406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.639395 (E_RNA) where: Base-Base interactions energy: -242.992 where: short stacking energy: -106.427 Base-Backbone interact. energy: -0.048 local terms energy: -116.599522 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -34.723 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: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -350.039506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.039506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.162838 (E_RNA) where: Base-Base interactions energy: -236.773 where: short stacking energy: -100.436 Base-Backbone interact. energy: 0.005 local terms energy: -113.395168 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -33.171 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: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -341.426153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.426153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.485824 (E_RNA) where: Base-Base interactions energy: -237.316 where: short stacking energy: -97.531 Base-Backbone interact. energy: -0.841 local terms energy: -103.328277 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -344.961457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.961457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.066706 (E_RNA) where: Base-Base interactions energy: -235.951 where: short stacking energy: -98.752 Base-Backbone interact. energy: -0.007 local terms energy: -109.108718 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -338.575758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.575758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.621587 (E_RNA) where: Base-Base interactions energy: -233.362 where: short stacking energy: -110.983 Base-Backbone interact. energy: -0.650 local terms energy: -104.609447 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -284.413908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.413908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.166652 (E_RNA) where: Base-Base interactions energy: -202.961 where: short stacking energy: -88.978 Base-Backbone interact. energy: -0.127 local terms energy: -82.078197 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -21.462 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: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -389.328441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.328441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.605678 (E_RNA) where: Base-Base interactions energy: -263.352 where: short stacking energy: -118.476 Base-Backbone interact. energy: -0.565 local terms energy: -125.687800 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -381.682079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.682079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.912060 (E_RNA) where: Base-Base interactions energy: -263.015 where: short stacking energy: -119.628 Base-Backbone interact. energy: -0.197 local terms energy: -118.700137 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -34.047 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: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -374.239628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.239628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.290936 (E_RNA) where: Base-Base interactions energy: -254.887 where: short stacking energy: -114.376 Base-Backbone interact. energy: -2.555 local terms energy: -116.849534 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -36.151 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: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -372.979861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.979861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.057481 (E_RNA) where: Base-Base interactions energy: -248.298 where: short stacking energy: -106.044 Base-Backbone interact. energy: -0.034 local terms energy: -124.725092 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -368.073645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.073645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.458391 (E_RNA) where: Base-Base interactions energy: -247.877 where: short stacking energy: -112.943 Base-Backbone interact. energy: -0.212 local terms energy: -120.369572 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -34.007 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: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -357.164075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.164075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.703678 (E_RNA) where: Base-Base interactions energy: -241.808 where: short stacking energy: -109.065 Base-Backbone interact. energy: -2.410 local terms energy: -113.486260 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -35.974 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: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -349.788100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.788100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.966378 (E_RNA) where: Base-Base interactions energy: -240.634 where: short stacking energy: -105.769 Base-Backbone interact. energy: -0.487 local terms energy: -108.844986 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -31.553 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: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -337.168328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.168328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.398303 (E_RNA) where: Base-Base interactions energy: -233.363 where: short stacking energy: -101.538 Base-Backbone interact. energy: -0.489 local terms energy: -103.546294 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -335.321798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.321798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.461599 (E_RNA) where: Base-Base interactions energy: -226.552 where: short stacking energy: -93.999 Base-Backbone interact. energy: -0.203 local terms energy: -108.706767 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -329.891241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.891241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.565429 (E_RNA) where: Base-Base interactions energy: -224.399 where: short stacking energy: -99.455 Base-Backbone interact. energy: -0.053 local terms energy: -106.113021 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -33.648 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -381.371340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.371340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.930775 (E_RNA) where: Base-Base interactions energy: -257.871 where: short stacking energy: -118.744 Base-Backbone interact. energy: 0.529 local terms energy: -124.588621 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -34.418 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: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -388.520259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.520259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.620354 (E_RNA) where: Base-Base interactions energy: -269.186 where: short stacking energy: -126.450 Base-Backbone interact. energy: -1.701 local terms energy: -117.734342 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -38.614 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: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -370.055596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.055596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.256802 (E_RNA) where: Base-Base interactions energy: -252.515 where: short stacking energy: -113.743 Base-Backbone interact. energy: -0.062 local terms energy: -117.679468 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -33.007 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: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -369.044442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.044442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.216563 (E_RNA) where: Base-Base interactions energy: -246.158 where: short stacking energy: -105.398 Base-Backbone interact. energy: -0.243 local terms energy: -122.815514 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -354.610082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.610082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.188775 (E_RNA) where: Base-Base interactions energy: -236.606 where: short stacking energy: -96.601 Base-Backbone interact. energy: -0.167 local terms energy: -118.416111 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -359.242280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.242280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.351082 (E_RNA) where: Base-Base interactions energy: -243.999 where: short stacking energy: -107.768 Base-Backbone interact. energy: 0.050 local terms energy: -115.401771 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -347.301690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.301690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.666389 (E_RNA) where: Base-Base interactions energy: -240.645 where: short stacking energy: -95.332 Base-Backbone interact. energy: -0.886 local terms energy: -106.135930 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -32.696 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: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -334.681492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.681492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.885124 (E_RNA) where: Base-Base interactions energy: -232.361 where: short stacking energy: -104.484 Base-Backbone interact. energy: -0.163 local terms energy: -102.361355 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -29.726 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -336.101762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.101762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.399340 (E_RNA) where: Base-Base interactions energy: -235.730 where: short stacking energy: -100.442 Base-Backbone interact. energy: -0.129 local terms energy: -100.539724 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -315.838390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.838390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.085528 (E_RNA) where: Base-Base interactions energy: -211.323 where: short stacking energy: -91.543 Base-Backbone interact. energy: -0.805 local terms energy: -103.958147 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -29.386 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -386.054529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.054529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.054529 (E_RNA) where: Base-Base interactions energy: -269.032 where: short stacking energy: -119.815 Base-Backbone interact. energy: -0.003 local terms energy: -117.019939 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -379.491700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.491700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.732783 (E_RNA) where: Base-Base interactions energy: -263.349 where: short stacking energy: -120.440 Base-Backbone interact. energy: -0.027 local terms energy: -116.357041 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -372.329826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.329826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.692882 (E_RNA) where: Base-Base interactions energy: -257.602 where: short stacking energy: -116.513 Base-Backbone interact. energy: -0.109 local terms energy: -114.982230 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -371.135318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.135318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.639517 (E_RNA) where: Base-Base interactions energy: -244.831 where: short stacking energy: -109.841 Base-Backbone interact. energy: 0.065 local terms energy: -126.873685 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -361.411052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.411052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.751008 (E_RNA) where: Base-Base interactions energy: -243.462 where: short stacking energy: -112.099 Base-Backbone interact. energy: -0.176 local terms energy: -118.113554 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -346.164427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.164427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.432288 (E_RNA) where: Base-Base interactions energy: -230.943 where: short stacking energy: -101.069 Base-Backbone interact. energy: -0.237 local terms energy: -115.252152 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -31.539 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: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -348.436519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.436519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.596823 (E_RNA) where: Base-Base interactions energy: -242.950 where: short stacking energy: -102.776 Base-Backbone interact. energy: -0.056 local terms energy: -105.590785 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -33.489 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: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -364.415853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.415853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.836721 (E_RNA) where: Base-Base interactions energy: -245.752 where: short stacking energy: -116.261 Base-Backbone interact. energy: -0.007 local terms energy: -119.078088 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -34.992 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: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -334.651042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.651042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.987895 (E_RNA) where: Base-Base interactions energy: -234.818 where: short stacking energy: -102.087 Base-Backbone interact. energy: 1.949 local terms energy: -102.118467 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -316.050810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.050810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.663666 (E_RNA) where: Base-Base interactions energy: -220.840 where: short stacking energy: -89.971 Base-Backbone interact. energy: -0.240 local terms energy: -95.584254 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -27.130 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: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -391.979888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.979888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.410247 (E_RNA) where: Base-Base interactions energy: -265.569 where: short stacking energy: -126.974 Base-Backbone interact. energy: -0.484 local terms energy: -126.357497 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -35.621 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: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -391.881075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.881075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.141471 (E_RNA) where: Base-Base interactions energy: -273.458 where: short stacking energy: -120.097 Base-Backbone interact. energy: -0.003 local terms energy: -118.680123 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -372.274673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.274673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.013273 (E_RNA) where: Base-Base interactions energy: -254.239 where: short stacking energy: -112.189 Base-Backbone interact. energy: -0.404 local terms energy: -118.369810 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -35.174 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: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -362.324177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.324177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.597096 (E_RNA) where: Base-Base interactions energy: -246.903 where: short stacking energy: -114.586 Base-Backbone interact. energy: -0.188 local terms energy: -115.505900 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -33.647 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: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -361.662892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.662892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.243345 (E_RNA) where: Base-Base interactions energy: -245.248 where: short stacking energy: -110.431 Base-Backbone interact. energy: -0.035 local terms energy: -116.960377 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -35.937 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: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -354.680647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.680647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.879800 (E_RNA) where: Base-Base interactions energy: -241.042 where: short stacking energy: -107.150 Base-Backbone interact. energy: -0.210 local terms energy: -113.628675 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -29.633 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: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -350.745538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.745538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.879961 (E_RNA) where: Base-Base interactions energy: -240.573 where: short stacking energy: -100.751 Base-Backbone interact. energy: -0.022 local terms energy: -110.285352 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -343.620881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.620881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.792228 (E_RNA) where: Base-Base interactions energy: -238.087 where: short stacking energy: -103.424 Base-Backbone interact. energy: 0.769 local terms energy: -106.474228 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -335.876828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.876828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.932162 (E_RNA) where: Base-Base interactions energy: -232.650 where: short stacking energy: -101.915 Base-Backbone interact. energy: -0.487 local terms energy: -102.795140 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -27.250 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: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -323.045527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.045527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.174636 (E_RNA) where: Base-Base interactions energy: -225.049 where: short stacking energy: -99.725 Base-Backbone interact. energy: -0.001 local terms energy: -98.124112 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -30.590 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -394.011122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.011122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.510068 (E_RNA) where: Base-Base interactions energy: -264.841 where: short stacking energy: -115.990 Base-Backbone interact. energy: -0.172 local terms energy: -129.497123 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -35.661 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: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -383.606155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.606155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.868396 (E_RNA) where: Base-Base interactions energy: -262.201 where: short stacking energy: -113.426 Base-Backbone interact. energy: -0.123 local terms energy: -121.544685 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -32.963 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: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -371.782461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.782461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.987386 (E_RNA) where: Base-Base interactions energy: -253.524 where: short stacking energy: -113.577 Base-Backbone interact. energy: -0.007 local terms energy: -118.455824 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -37.534 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: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -360.850326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.850326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.981060 (E_RNA) where: Base-Base interactions energy: -244.428 where: short stacking energy: -108.036 Base-Backbone interact. energy: -0.801 local terms energy: -115.752242 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -366.842133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.842133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.247372 (E_RNA) where: Base-Base interactions energy: -249.163 where: short stacking energy: -113.361 Base-Backbone interact. energy: -0.041 local terms energy: -118.043247 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -33.661 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: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -362.504206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.504206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.572506 (E_RNA) where: Base-Base interactions energy: -243.924 where: short stacking energy: -105.984 Base-Backbone interact. energy: -0.001 local terms energy: -118.647604 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -346.730161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.730161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.813913 (E_RNA) where: Base-Base interactions energy: -250.763 where: short stacking energy: -113.523 Base-Backbone interact. energy: -0.651 local terms energy: -95.400470 where: bonds (distance) C4'-P energy: -5.638 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -32.270 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: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -337.808527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.808527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.252707 (E_RNA) where: Base-Base interactions energy: -229.779 where: short stacking energy: -103.371 Base-Backbone interact. energy: -0.410 local terms energy: -108.064179 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -30.019 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: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -328.907713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.907713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.960367 (E_RNA) where: Base-Base interactions energy: -226.048 where: short stacking energy: -95.497 Base-Backbone interact. energy: -0.343 local terms energy: -102.569391 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -27.480 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -328.943481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.943481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.213899 (E_RNA) where: Base-Base interactions energy: -226.082 where: short stacking energy: -94.497 Base-Backbone interact. energy: 0.191 local terms energy: -104.323665 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -31.952 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: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -394.625198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.625198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.910365 (E_RNA) where: Base-Base interactions energy: -269.616 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.010 local terms energy: -125.284682 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -390.023183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.023183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.103867 (E_RNA) where: Base-Base interactions energy: -274.061 where: short stacking energy: -122.165 Base-Backbone interact. energy: -0.668 local terms energy: -115.374334 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -377.137464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.137464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.296287 (E_RNA) where: Base-Base interactions energy: -247.279 where: short stacking energy: -107.871 Base-Backbone interact. energy: -0.023 local terms energy: -129.994617 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -363.890418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.890418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.024566 (E_RNA) where: Base-Base interactions energy: -242.782 where: short stacking energy: -106.440 Base-Backbone interact. energy: -0.000 local terms energy: -121.242163 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -355.913995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.913995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.074333 (E_RNA) where: Base-Base interactions energy: -241.250 where: short stacking energy: -105.605 Base-Backbone interact. energy: -0.015 local terms energy: -114.809468 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -356.977398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.977398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.305522 (E_RNA) where: Base-Base interactions energy: -245.497 where: short stacking energy: -108.567 Base-Backbone interact. energy: -2.975 local terms energy: -108.834140 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -32.877 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: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -348.970995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.970995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.113839 (E_RNA) where: Base-Base interactions energy: -235.394 where: short stacking energy: -101.374 Base-Backbone interact. energy: 0.302 local terms energy: -114.022313 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -330.042368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.042368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.062472 (E_RNA) where: Base-Base interactions energy: -230.682 where: short stacking energy: -101.366 Base-Backbone interact. energy: -0.066 local terms energy: -100.314716 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -338.978599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.978599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.548856 (E_RNA) where: Base-Base interactions energy: -235.086 where: short stacking energy: -106.576 Base-Backbone interact. energy: -0.010 local terms energy: -104.452528 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -34.954 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: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -329.548875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.548875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.132205 (E_RNA) where: Base-Base interactions energy: -227.268 where: short stacking energy: -98.791 Base-Backbone interact. energy: -0.011 local terms energy: -102.853137 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -31.166 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: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -395.964704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.964704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.001795 (E_RNA) where: Base-Base interactions energy: -264.215 where: short stacking energy: -113.224 Base-Backbone interact. energy: -0.539 local terms energy: -131.248689 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -392.069375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.069375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.085471 (E_RNA) where: Base-Base interactions energy: -266.720 where: short stacking energy: -123.941 Base-Backbone interact. energy: -0.000 local terms energy: -125.365549 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -384.738631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.738631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.011980 (E_RNA) where: Base-Base interactions energy: -259.914 where: short stacking energy: -116.727 Base-Backbone interact. energy: -0.001 local terms energy: -125.097029 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -34.410 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: 153 Temperature: 1.050000 Total energy: -378.542696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.542696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.792151 (E_RNA) where: Base-Base interactions energy: -256.209 where: short stacking energy: -109.083 Base-Backbone interact. energy: -0.612 local terms energy: -121.971766 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -35.442 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: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -372.787990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.787990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.934951 (E_RNA) where: Base-Base interactions energy: -253.206 where: short stacking energy: -116.996 Base-Backbone interact. energy: -0.100 local terms energy: -119.628675 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -365.399562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.399562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.486461 (E_RNA) where: Base-Base interactions energy: -250.047 where: short stacking energy: -113.799 Base-Backbone interact. energy: -0.645 local terms energy: -114.794503 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -336.036377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.036377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.178150 (E_RNA) where: Base-Base interactions energy: -234.170 where: short stacking energy: -95.709 Base-Backbone interact. energy: -0.103 local terms energy: -101.905293 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -336.806985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.806985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.852707 (E_RNA) where: Base-Base interactions energy: -230.989 where: short stacking energy: -101.806 Base-Backbone interact. energy: -0.006 local terms energy: -105.857502 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -340.687141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.687141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.139774 (E_RNA) where: Base-Base interactions energy: -225.623 where: short stacking energy: -99.900 Base-Backbone interact. energy: -0.461 local terms energy: -115.055782 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -333.888287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.888287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.412466 (E_RNA) where: Base-Base interactions energy: -225.276 where: short stacking energy: -98.660 Base-Backbone interact. energy: 0.306 local terms energy: -109.442960 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -385.904060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.904060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.997715 (E_RNA) where: Base-Base interactions energy: -262.210 where: short stacking energy: -118.396 Base-Backbone interact. energy: -0.025 local terms energy: -123.763124 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -381.208763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.208763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.414528 (E_RNA) where: Base-Base interactions energy: -260.963 where: short stacking energy: -109.651 Base-Backbone interact. energy: -0.001 local terms energy: -120.450883 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -374.052504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.052504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.217084 (E_RNA) where: Base-Base interactions energy: -252.025 where: short stacking energy: -115.628 Base-Backbone interact. energy: -0.608 local terms energy: -121.583781 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -365.832249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.832249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.958285 (E_RNA) where: Base-Base interactions energy: -246.266 where: short stacking energy: -110.494 Base-Backbone interact. energy: -0.428 local terms energy: -119.264672 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -33.895 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: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -365.795412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.795412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.265122 (E_RNA) where: Base-Base interactions energy: -248.324 where: short stacking energy: -118.153 Base-Backbone interact. energy: -0.007 local terms energy: -117.933790 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -34.125 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: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -359.718556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.718556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.851163 (E_RNA) where: Base-Base interactions energy: -250.110 where: short stacking energy: -105.502 Base-Backbone interact. energy: -0.044 local terms energy: -109.697377 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -353.336379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.336379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.486589 (E_RNA) where: Base-Base interactions energy: -242.692 where: short stacking energy: -104.815 Base-Backbone interact. energy: -0.080 local terms energy: -110.715257 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -32.669 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: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -344.562179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.562179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.766868 (E_RNA) where: Base-Base interactions energy: -236.542 where: short stacking energy: -104.421 Base-Backbone interact. energy: -0.211 local terms energy: -108.013556 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -343.585849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.585849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.675543 (E_RNA) where: Base-Base interactions energy: -235.968 where: short stacking energy: -103.106 Base-Backbone interact. energy: -0.009 local terms energy: -107.698537 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -339.350267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.350267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.423966 (E_RNA) where: Base-Base interactions energy: -230.346 where: short stacking energy: -105.833 Base-Backbone interact. energy: -0.306 local terms energy: -108.771207 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -393.730539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.730539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.864777 (E_RNA) where: Base-Base interactions energy: -268.607 where: short stacking energy: -122.315 Base-Backbone interact. energy: -0.786 local terms energy: -124.471628 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -389.321059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.321059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.339553 (E_RNA) where: Base-Base interactions energy: -263.437 where: short stacking energy: -123.483 Base-Backbone interact. energy: -0.972 local terms energy: -124.931136 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -371.002250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.002250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.638633 (E_RNA) where: Base-Base interactions energy: -252.564 where: short stacking energy: -111.160 Base-Backbone interact. energy: -0.650 local terms energy: -118.423898 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -31.929 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: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -370.538919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.538919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.819405 (E_RNA) where: Base-Base interactions energy: -252.607 where: short stacking energy: -113.760 Base-Backbone interact. energy: -0.002 local terms energy: -118.210409 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -359.757985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.757985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.760134 (E_RNA) where: Base-Base interactions energy: -233.611 where: short stacking energy: -103.805 Base-Backbone interact. energy: -0.350 local terms energy: -125.799766 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -361.426531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.426531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.659721 (E_RNA) where: Base-Base interactions energy: -250.701 where: short stacking energy: -114.545 Base-Backbone interact. energy: -0.178 local terms energy: -110.780560 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -34.185 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: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -347.020660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.020660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.239474 (E_RNA) where: Base-Base interactions energy: -229.675 where: short stacking energy: -101.723 Base-Backbone interact. energy: -0.114 local terms energy: -117.451301 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -340.092424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.092424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.252891 (E_RNA) where: Base-Base interactions energy: -244.651 where: short stacking energy: -107.559 Base-Backbone interact. energy: -0.010 local terms energy: -95.591450 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -316.099431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.099431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.691242 (E_RNA) where: Base-Base interactions energy: -215.054 where: short stacking energy: -93.359 Base-Backbone interact. energy: 0.011 local terms energy: -101.648172 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -27.156 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: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -324.940807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.940807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.485004 (E_RNA) where: Base-Base interactions energy: -219.958 where: short stacking energy: -93.273 Base-Backbone interact. energy: -0.012 local terms energy: -105.514603 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -32.982 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: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -402.925220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.925220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.928943 (E_RNA) where: Base-Base interactions energy: -276.186 where: short stacking energy: -126.117 Base-Backbone interact. energy: -0.009 local terms energy: -126.733817 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -388.431000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.431000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.718869 (E_RNA) where: Base-Base interactions energy: -261.496 where: short stacking energy: -122.367 Base-Backbone interact. energy: -0.328 local terms energy: -126.894737 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -374.995178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.995178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.216485 (E_RNA) where: Base-Base interactions energy: -254.652 where: short stacking energy: -116.244 Base-Backbone interact. energy: -0.124 local terms energy: -120.440345 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -373.938986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.938986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.114050 (E_RNA) where: Base-Base interactions energy: -253.018 where: short stacking energy: -115.965 Base-Backbone interact. energy: -0.010 local terms energy: -121.085889 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -34.940 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: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -364.694976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.694976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.947975 (E_RNA) where: Base-Base interactions energy: -248.179 where: short stacking energy: -111.216 Base-Backbone interact. energy: -0.289 local terms energy: -116.480554 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -33.028 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: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -358.986303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.986303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.290406 (E_RNA) where: Base-Base interactions energy: -246.718 where: short stacking energy: -111.740 Base-Backbone interact. energy: -0.499 local terms energy: -112.073277 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -32.363 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: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -351.160994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.160994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.588217 (E_RNA) where: Base-Base interactions energy: -244.755 where: short stacking energy: -110.689 Base-Backbone interact. energy: -0.159 local terms energy: -106.674296 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -35.475 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: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -339.687381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.687381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.934775 (E_RNA) where: Base-Base interactions energy: -235.010 where: short stacking energy: -88.573 Base-Backbone interact. energy: -0.062 local terms energy: -104.862734 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -28.054 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: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -332.424288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.424288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.503670 (E_RNA) where: Base-Base interactions energy: -232.079 where: short stacking energy: -98.473 Base-Backbone interact. energy: -0.402 local terms energy: -100.021759 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -323.061448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.061448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.837837 (E_RNA) where: Base-Base interactions energy: -219.043 where: short stacking energy: -93.659 Base-Backbone interact. energy: -0.147 local terms energy: -104.647476 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -30.431 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: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -391.654780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.654780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.679327 (E_RNA) where: Base-Base interactions energy: -263.392 where: short stacking energy: -120.241 Base-Backbone interact. energy: -0.001 local terms energy: -128.286586 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -36.198 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: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -393.759965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.759965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.881329 (E_RNA) where: Base-Base interactions energy: -263.294 where: short stacking energy: -118.805 Base-Backbone interact. energy: -1.244 local terms energy: -129.343245 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -384.927761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.927761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.027086 (E_RNA) where: Base-Base interactions energy: -266.080 where: short stacking energy: -120.913 Base-Backbone interact. energy: -0.042 local terms energy: -118.905077 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -369.783424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.783424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.224439 (E_RNA) where: Base-Base interactions energy: -246.309 where: short stacking energy: -107.980 Base-Backbone interact. energy: -0.632 local terms energy: -123.283357 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -31.767 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: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -366.484324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.484324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.783117 (E_RNA) where: Base-Base interactions energy: -245.048 where: short stacking energy: -114.210 Base-Backbone interact. energy: 0.891 local terms energy: -122.626712 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -33.210 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: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -351.267533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.267533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.571314 (E_RNA) where: Base-Base interactions energy: -244.354 where: short stacking energy: -108.847 Base-Backbone interact. energy: -0.005 local terms energy: -107.212574 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -34.120 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: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -349.138469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.138469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.292549 (E_RNA) where: Base-Base interactions energy: -239.035 where: short stacking energy: -107.710 Base-Backbone interact. energy: -0.238 local terms energy: -110.019464 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -31.502 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: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -359.515271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.515271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.758353 (E_RNA) where: Base-Base interactions energy: -245.762 where: short stacking energy: -112.539 Base-Backbone interact. energy: -0.913 local terms energy: -113.083171 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -36.024 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: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -330.074596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.074596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.109096 (E_RNA) where: Base-Base interactions energy: -221.523 where: short stacking energy: -95.188 Base-Backbone interact. energy: -0.070 local terms energy: -108.516098 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -333.132110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.132110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.377761 (E_RNA) where: Base-Base interactions energy: -233.533 where: short stacking energy: -106.737 Base-Backbone interact. energy: -0.079 local terms energy: -99.765259 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -29.149 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: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -390.091813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.091813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.294603 (E_RNA) where: Base-Base interactions energy: -264.271 where: short stacking energy: -118.072 Base-Backbone interact. energy: -0.366 local terms energy: -125.657360 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -390.683817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.683817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.981135 (E_RNA) where: Base-Base interactions energy: -273.277 where: short stacking energy: -118.665 Base-Backbone interact. energy: -0.414 local terms energy: -117.290004 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -34.338 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: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -376.726991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.726991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.829848 (E_RNA) where: Base-Base interactions energy: -256.087 where: short stacking energy: -109.949 Base-Backbone interact. energy: -0.010 local terms energy: -120.733679 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -37.292 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: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -367.125368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.125368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.332896 (E_RNA) where: Base-Base interactions energy: -243.009 where: short stacking energy: -109.656 Base-Backbone interact. energy: -0.343 local terms energy: -123.980366 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -366.114326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.114326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.574825 (E_RNA) where: Base-Base interactions energy: -243.242 where: short stacking energy: -106.719 Base-Backbone interact. energy: -1.040 local terms energy: -122.293366 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -365.117542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.117542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.411284 (E_RNA) where: Base-Base interactions energy: -248.175 where: short stacking energy: -107.638 Base-Backbone interact. energy: -0.071 local terms energy: -117.165636 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -331.508593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.508593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.617777 (E_RNA) where: Base-Base interactions energy: -227.940 where: short stacking energy: -99.194 Base-Backbone interact. energy: -0.025 local terms energy: -103.652755 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -340.855733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.855733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.057929 (E_RNA) where: Base-Base interactions energy: -240.604 where: short stacking energy: -104.866 Base-Backbone interact. energy: -0.078 local terms energy: -100.376277 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -330.193268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.193268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.712416 (E_RNA) where: Base-Base interactions energy: -221.966 where: short stacking energy: -97.556 Base-Backbone interact. energy: -0.191 local terms energy: -109.555229 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -26.782 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: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -338.141729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.141729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.312531 (E_RNA) where: Base-Base interactions energy: -242.306 where: short stacking energy: -102.364 Base-Backbone interact. energy: 3.206 local terms energy: -99.212544 where: bonds (distance) C4'-P energy: -7.815 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -31.657 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: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -389.844921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.844921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.941152 (E_RNA) where: Base-Base interactions energy: -263.124 where: short stacking energy: -120.674 Base-Backbone interact. energy: -0.011 local terms energy: -126.806252 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -38.550 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: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -386.318312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.318312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.601383 (E_RNA) where: Base-Base interactions energy: -263.819 where: short stacking energy: -114.641 Base-Backbone interact. energy: -0.002 local terms energy: -122.780717 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -380.166144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.166144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.317863 (E_RNA) where: Base-Base interactions energy: -262.289 where: short stacking energy: -116.774 Base-Backbone interact. energy: -0.040 local terms energy: -117.989435 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -37.475 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: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -378.671987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.671987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.992977 (E_RNA) where: Base-Base interactions energy: -261.096 where: short stacking energy: -121.445 Base-Backbone interact. energy: -0.056 local terms energy: -117.841070 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -356.860905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.860905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.099824 (E_RNA) where: Base-Base interactions energy: -248.460 where: short stacking energy: -111.746 Base-Backbone interact. energy: -0.209 local terms energy: -108.430235 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -359.390915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.390915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.736464 (E_RNA) where: Base-Base interactions energy: -237.247 where: short stacking energy: -108.160 Base-Backbone interact. energy: -0.136 local terms energy: -122.353465 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -341.291847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.291847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.509962 (E_RNA) where: Base-Base interactions energy: -230.941 where: short stacking energy: -97.201 Base-Backbone interact. energy: 0.190 local terms energy: -110.758551 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -29.573 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -334.438631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.438631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.909467 (E_RNA) where: Base-Base interactions energy: -226.775 where: short stacking energy: -103.259 Base-Backbone interact. energy: -0.041 local terms energy: -108.093478 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -34.852 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: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -314.493624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.493624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.867300 (E_RNA) where: Base-Base interactions energy: -212.491 where: short stacking energy: -85.234 Base-Backbone interact. energy: -1.014 local terms energy: -101.362135 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -28.024 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: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -326.088423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.088423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.488466 (E_RNA) where: Base-Base interactions energy: -224.415 where: short stacking energy: -97.739 Base-Backbone interact. energy: -0.051 local terms energy: -102.021847 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -391.408157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.408157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.465043 (E_RNA) where: Base-Base interactions energy: -267.120 where: short stacking energy: -119.460 Base-Backbone interact. energy: 0.151 local terms energy: -124.496173 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -33.210 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: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -385.130466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.130466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.191386 (E_RNA) where: Base-Base interactions energy: -261.709 where: short stacking energy: -122.846 Base-Backbone interact. energy: -0.128 local terms energy: -123.354534 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -376.871450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.871450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.227630 (E_RNA) where: Base-Base interactions energy: -258.891 where: short stacking energy: -111.155 Base-Backbone interact. energy: -1.443 local terms energy: -116.893880 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -374.414456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.414456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.555557 (E_RNA) where: Base-Base interactions energy: -258.758 where: short stacking energy: -113.123 Base-Backbone interact. energy: -0.003 local terms energy: -115.794748 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -365.880567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.880567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.153978 (E_RNA) where: Base-Base interactions energy: -248.169 where: short stacking energy: -114.726 Base-Backbone interact. energy: -0.159 local terms energy: -117.825505 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -34.344 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: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -349.791639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.791639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.088408 (E_RNA) where: Base-Base interactions energy: -232.599 where: short stacking energy: -103.642 Base-Backbone interact. energy: -0.011 local terms energy: -117.477857 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -31.547 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: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -356.657280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.657280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.958519 (E_RNA) where: Base-Base interactions energy: -242.650 where: short stacking energy: -109.685 Base-Backbone interact. energy: -0.577 local terms energy: -113.731796 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -33.430 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: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -341.437563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.437563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.758961 (E_RNA) where: Base-Base interactions energy: -231.396 where: short stacking energy: -101.521 Base-Backbone interact. energy: -0.001 local terms energy: -110.361441 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -324.938272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.938272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.120722 (E_RNA) where: Base-Base interactions energy: -224.430 where: short stacking energy: -96.306 Base-Backbone interact. energy: -0.298 local terms energy: -100.392365 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -30.300 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: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -307.253083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.253083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.798425 (E_RNA) where: Base-Base interactions energy: -204.986 where: short stacking energy: -93.705 Base-Backbone interact. energy: -0.006 local terms energy: -102.806682 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -395.992715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.992715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.145550 (E_RNA) where: Base-Base interactions energy: -264.717 where: short stacking energy: -119.537 Base-Backbone interact. energy: -0.008 local terms energy: -131.420961 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -36.402 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: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -386.534997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.534997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.602403 (E_RNA) where: Base-Base interactions energy: -262.674 where: short stacking energy: -121.053 Base-Backbone interact. energy: -0.419 local terms energy: -123.509245 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -36.415 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: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -380.789817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.789817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.095315 (E_RNA) where: Base-Base interactions energy: -260.104 where: short stacking energy: -116.518 Base-Backbone interact. energy: -0.830 local terms energy: -120.161710 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -366.380589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.380589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.517239 (E_RNA) where: Base-Base interactions energy: -259.349 where: short stacking energy: -114.409 Base-Backbone interact. energy: -0.022 local terms energy: -107.145703 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -361.644225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.644225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.885461 (E_RNA) where: Base-Base interactions energy: -251.066 where: short stacking energy: -107.404 Base-Backbone interact. energy: -0.209 local terms energy: -110.610497 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -357.129223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.129223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.284253 (E_RNA) where: Base-Base interactions energy: -251.410 where: short stacking energy: -108.764 Base-Backbone interact. energy: -0.145 local terms energy: -105.729222 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -349.756860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.756860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.041185 (E_RNA) where: Base-Base interactions energy: -242.182 where: short stacking energy: -107.445 Base-Backbone interact. energy: -0.014 local terms energy: -107.845517 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -345.620060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.620060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.757419 (E_RNA) where: Base-Base interactions energy: -243.120 where: short stacking energy: -100.691 Base-Backbone interact. energy: -0.125 local terms energy: -102.512553 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -8.683 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -340.890920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.890920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.004476 (E_RNA) where: Base-Base interactions energy: -235.299 where: short stacking energy: -103.221 Base-Backbone interact. energy: 0.075 local terms energy: -105.780322 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -319.622346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.622346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.018812 (E_RNA) where: Base-Base interactions energy: -227.803 where: short stacking energy: -101.983 Base-Backbone interact. energy: -0.027 local terms energy: -92.188693 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -396.093609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.093609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.210708 (E_RNA) where: Base-Base interactions energy: -258.915 where: short stacking energy: -120.985 Base-Backbone interact. energy: -1.967 local terms energy: -135.328641 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -38.061 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: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -385.792819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.792819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.176004 (E_RNA) where: Base-Base interactions energy: -258.471 where: short stacking energy: -112.254 Base-Backbone interact. energy: 1.054 local terms energy: -128.758478 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -381.604085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.604085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.662768 (E_RNA) where: Base-Base interactions energy: -260.421 where: short stacking energy: -118.638 Base-Backbone interact. energy: 0.298 local terms energy: -121.539640 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -377.686930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.686930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.903064 (E_RNA) where: Base-Base interactions energy: -259.699 where: short stacking energy: -118.986 Base-Backbone interact. energy: -0.047 local terms energy: -118.156530 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -36.957 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: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -370.628794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.628794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.824991 (E_RNA) where: Base-Base interactions energy: -246.890 where: short stacking energy: -118.305 Base-Backbone interact. energy: -0.124 local terms energy: -123.810976 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -35.817 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: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -356.536590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.536590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.407094 (E_RNA) where: Base-Base interactions energy: -245.722 where: short stacking energy: -102.900 Base-Backbone interact. energy: -0.343 local terms energy: -111.341806 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -33.211 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: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -338.345175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.345175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.521074 (E_RNA) where: Base-Base interactions energy: -223.817 where: short stacking energy: -96.825 Base-Backbone interact. energy: -0.013 local terms energy: -114.691168 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -344.834357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.834357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.354793 (E_RNA) where: Base-Base interactions energy: -236.095 where: short stacking energy: -112.099 Base-Backbone interact. energy: -0.620 local terms energy: -108.639601 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -37.007 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: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -333.313962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.313962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.536327 (E_RNA) where: Base-Base interactions energy: -229.202 where: short stacking energy: -94.896 Base-Backbone interact. energy: -0.785 local terms energy: -103.549613 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -322.607522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.607522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.060354 (E_RNA) where: Base-Base interactions energy: -228.072 where: short stacking energy: -101.645 Base-Backbone interact. energy: -0.100 local terms energy: -94.888145 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -30.987 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: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -393.717150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.717150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.754084 (E_RNA) where: Base-Base interactions energy: -273.115 where: short stacking energy: -118.081 Base-Backbone interact. energy: -0.002 local terms energy: -120.637258 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -391.017023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.017023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.050951 (E_RNA) where: Base-Base interactions energy: -263.372 where: short stacking energy: -123.689 Base-Backbone interact. energy: -0.004 local terms energy: -127.674457 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -36.339 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: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -377.186488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.186488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.457078 (E_RNA) where: Base-Base interactions energy: -258.564 where: short stacking energy: -117.099 Base-Backbone interact. energy: -0.005 local terms energy: -118.888281 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -380.835677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.835677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.142040 (E_RNA) where: Base-Base interactions energy: -260.208 where: short stacking energy: -120.715 Base-Backbone interact. energy: -0.089 local terms energy: -120.845940 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -369.583212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.583212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.695094 (E_RNA) where: Base-Base interactions energy: -258.005 where: short stacking energy: -113.334 Base-Backbone interact. energy: 0.437 local terms energy: -112.126940 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -360.719058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.719058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.030758 (E_RNA) where: Base-Base interactions energy: -248.005 where: short stacking energy: -110.376 Base-Backbone interact. energy: -0.171 local terms energy: -112.855182 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -351.418224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.418224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.125575 (E_RNA) where: Base-Base interactions energy: -239.102 where: short stacking energy: -104.846 Base-Backbone interact. energy: -0.346 local terms energy: -112.677960 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -343.988538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.988538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.414621 (E_RNA) where: Base-Base interactions energy: -234.372 where: short stacking energy: -103.430 Base-Backbone interact. energy: -0.012 local terms energy: -110.030879 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -30.268 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -329.846955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.846955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.624511 (E_RNA) where: Base-Base interactions energy: -228.802 where: short stacking energy: -98.140 Base-Backbone interact. energy: -0.023 local terms energy: -101.800260 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -28.477 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: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -313.870346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.870346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.040323 (E_RNA) where: Base-Base interactions energy: -214.026 where: short stacking energy: -89.924 Base-Backbone interact. energy: -0.998 local terms energy: -99.016298 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -24.778 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: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -392.323798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.323798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.457638 (E_RNA) where: Base-Base interactions energy: -271.202 where: short stacking energy: -123.280 Base-Backbone interact. energy: -0.000 local terms energy: -121.254906 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -384.702229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.702229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.929225 (E_RNA) where: Base-Base interactions energy: -255.190 where: short stacking energy: -115.704 Base-Backbone interact. energy: -0.674 local terms energy: -129.065429 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -37.852 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: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -379.303050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.303050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.406966 (E_RNA) where: Base-Base interactions energy: -259.971 where: short stacking energy: -117.129 Base-Backbone interact. energy: -0.749 local terms energy: -118.686526 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -374.914646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.914646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.161515 (E_RNA) where: Base-Base interactions energy: -250.041 where: short stacking energy: -115.366 Base-Backbone interact. energy: -0.017 local terms energy: -125.103680 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -33.354 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: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -362.903154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.903154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.067881 (E_RNA) where: Base-Base interactions energy: -243.811 where: short stacking energy: -109.790 Base-Backbone interact. energy: -0.019 local terms energy: -119.237311 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -34.893 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: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -352.284017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.284017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.472511 (E_RNA) where: Base-Base interactions energy: -252.073 where: short stacking energy: -109.999 Base-Backbone interact. energy: -0.182 local terms energy: -100.217368 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -358.042770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.042770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.167353 (E_RNA) where: Base-Base interactions energy: -244.393 where: short stacking energy: -109.576 Base-Backbone interact. energy: 0.824 local terms energy: -114.598805 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -338.367598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.367598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.476580 (E_RNA) where: Base-Base interactions energy: -233.188 where: short stacking energy: -99.118 Base-Backbone interact. energy: -0.004 local terms energy: -105.284545 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -325.639189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.639189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.132921 (E_RNA) where: Base-Base interactions energy: -230.066 where: short stacking energy: -107.241 Base-Backbone interact. energy: -0.194 local terms energy: -95.872256 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -31.858 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: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -313.326462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.326462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.715680 (E_RNA) where: Base-Base interactions energy: -217.146 where: short stacking energy: -95.795 Base-Backbone interact. energy: -0.186 local terms energy: -96.383691 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -27.497 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: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -392.131296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.131296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.268367 (E_RNA) where: Base-Base interactions energy: -264.965 where: short stacking energy: -118.381 Base-Backbone interact. energy: -0.035 local terms energy: -127.268799 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -381.387525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.387525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.445635 (E_RNA) where: Base-Base interactions energy: -261.711 where: short stacking energy: -110.733 Base-Backbone interact. energy: -0.007 local terms energy: -119.727510 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -369.193739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.193739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.841677 (E_RNA) where: Base-Base interactions energy: -250.031 where: short stacking energy: -106.857 Base-Backbone interact. energy: -0.103 local terms energy: -119.707760 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -33.527 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: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -369.629323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.629323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.932527 (E_RNA) where: Base-Base interactions energy: -257.675 where: short stacking energy: -113.983 Base-Backbone interact. energy: -0.511 local terms energy: -111.746219 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -34.956 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: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -370.108444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.108444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.987665 (E_RNA) where: Base-Base interactions energy: -244.303 where: short stacking energy: -99.220 Base-Backbone interact. energy: -1.353 local terms energy: -125.332219 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -34.404 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: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -351.706183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.706183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.964129 (E_RNA) where: Base-Base interactions energy: -238.484 where: short stacking energy: -105.214 Base-Backbone interact. energy: -0.692 local terms energy: -112.787853 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -29.668 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: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -346.445332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.445332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.655045 (E_RNA) where: Base-Base interactions energy: -238.077 where: short stacking energy: -106.094 Base-Backbone interact. energy: -0.018 local terms energy: -108.560209 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -32.005 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: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -332.914619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.914619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.420960 (E_RNA) where: Base-Base interactions energy: -234.525 where: short stacking energy: -106.687 Base-Backbone interact. energy: -0.221 local terms energy: -98.674555 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -29.385 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: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -322.952670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.952670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.238245 (E_RNA) where: Base-Base interactions energy: -220.281 where: short stacking energy: -93.404 Base-Backbone interact. energy: -0.212 local terms energy: -102.745256 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -29.345 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -330.126057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.126057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.277338 (E_RNA) where: Base-Base interactions energy: -228.518 where: short stacking energy: -100.173 Base-Backbone interact. energy: 0.550 local terms energy: -102.309029 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -400.519421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.519421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.639794 (E_RNA) where: Base-Base interactions energy: -274.095 where: short stacking energy: -123.768 Base-Backbone interact. energy: -0.004 local terms energy: -126.540453 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -387.461835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.461835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.787810 (E_RNA) where: Base-Base interactions energy: -266.072 where: short stacking energy: -118.098 Base-Backbone interact. energy: -0.022 local terms energy: -121.693077 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -380.502056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.502056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.004880 (E_RNA) where: Base-Base interactions energy: -261.826 where: short stacking energy: -125.478 Base-Backbone interact. energy: -0.001 local terms energy: -119.177247 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -376.807965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.807965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.908178 (E_RNA) where: Base-Base interactions energy: -251.138 where: short stacking energy: -114.499 Base-Backbone interact. energy: -0.005 local terms energy: -125.765051 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -370.635084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.635084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.723043 (E_RNA) where: Base-Base interactions energy: -257.129 where: short stacking energy: -116.257 Base-Backbone interact. energy: -0.075 local terms energy: -113.519385 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -359.393279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.393279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.550981 (E_RNA) where: Base-Base interactions energy: -239.794 where: short stacking energy: -110.680 Base-Backbone interact. energy: -0.004 local terms energy: -119.752362 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -347.483611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.483611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.704681 (E_RNA) where: Base-Base interactions energy: -240.848 where: short stacking energy: -103.616 Base-Backbone interact. energy: -0.375 local terms energy: -106.480988 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -339.513643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.513643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.072040 (E_RNA) where: Base-Base interactions energy: -231.546 where: short stacking energy: -94.659 Base-Backbone interact. energy: -0.177 local terms energy: -108.348926 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -340.982797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.982797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.227688 (E_RNA) where: Base-Base interactions energy: -235.731 where: short stacking energy: -107.621 Base-Backbone interact. energy: -0.671 local terms energy: -104.825830 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -11.883 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -312.081363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.081363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.101952 (E_RNA) where: Base-Base interactions energy: -224.872 where: short stacking energy: -89.966 Base-Backbone interact. energy: -0.544 local terms energy: -86.685095 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -2.193 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -393.038557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.038557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.064391 (E_RNA) where: Base-Base interactions energy: -269.789 where: short stacking energy: -114.603 Base-Backbone interact. energy: -0.060 local terms energy: -123.215950 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -392.428821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.428821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.618999 (E_RNA) where: Base-Base interactions energy: -269.402 where: short stacking energy: -121.800 Base-Backbone interact. energy: -0.473 local terms energy: -122.743712 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -33.495 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: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -384.353126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.353126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.432340 (E_RNA) where: Base-Base interactions energy: -269.800 where: short stacking energy: -115.380 Base-Backbone interact. energy: -0.560 local terms energy: -114.073235 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -361.660197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.660197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.894925 (E_RNA) where: Base-Base interactions energy: -245.940 where: short stacking energy: -104.472 Base-Backbone interact. energy: -0.818 local terms energy: -115.136992 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -32.227 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: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -374.749883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.749883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.783834 (E_RNA) where: Base-Base interactions energy: -249.676 where: short stacking energy: -111.570 Base-Backbone interact. energy: -0.681 local terms energy: -124.426906 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -34.722 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: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -364.329024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.329024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.508496 (E_RNA) where: Base-Base interactions energy: -245.553 where: short stacking energy: -112.300 Base-Backbone interact. energy: -0.011 local terms energy: -118.944403 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -33.965 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: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -347.015909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.015909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.458269 (E_RNA) where: Base-Base interactions energy: -234.435 where: short stacking energy: -99.440 Base-Backbone interact. energy: -0.001 local terms energy: -113.022483 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -340.831961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.831961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.148123 (E_RNA) where: Base-Base interactions energy: -236.492 where: short stacking energy: -105.566 Base-Backbone interact. energy: -0.120 local terms energy: -104.536885 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -319.897958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.897958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.381786 (E_RNA) where: Base-Base interactions energy: -217.126 where: short stacking energy: -96.029 Base-Backbone interact. energy: -0.073 local terms energy: -103.182645 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -26.878 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: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -332.130061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.130061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.354469 (E_RNA) where: Base-Base interactions energy: -235.453 where: short stacking energy: -98.349 Base-Backbone interact. energy: -0.341 local terms energy: -96.560364 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -393.084668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.084668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.179690 (E_RNA) where: Base-Base interactions energy: -268.919 where: short stacking energy: -125.122 Base-Backbone interact. energy: -0.633 local terms energy: -123.627683 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -385.161172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.161172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.422465 (E_RNA) where: Base-Base interactions energy: -262.882 where: short stacking energy: -122.575 Base-Backbone interact. energy: 1.484 local terms energy: -124.024630 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -38.504 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: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -380.071406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.071406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.129376 (E_RNA) where: Base-Base interactions energy: -258.173 where: short stacking energy: -116.912 Base-Backbone interact. energy: -0.002 local terms energy: -121.954485 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -373.938271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.938271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.085359 (E_RNA) where: Base-Base interactions energy: -260.338 where: short stacking energy: -111.945 Base-Backbone interact. energy: -0.620 local terms energy: -113.127468 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -35.631 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: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -361.386035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.386035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.608755 (E_RNA) where: Base-Base interactions energy: -254.312 where: short stacking energy: -103.589 Base-Backbone interact. energy: -0.728 local terms energy: -106.568258 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -365.477883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.477883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.188951 (E_RNA) where: Base-Base interactions energy: -253.383 where: short stacking energy: -111.861 Base-Backbone interact. energy: -0.025 local terms energy: -112.781060 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -36.013 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: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -351.929203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.929203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.084530 (E_RNA) where: Base-Base interactions energy: -242.175 where: short stacking energy: -102.319 Base-Backbone interact. energy: -0.106 local terms energy: -109.803965 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -327.073913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.073913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.332814 (E_RNA) where: Base-Base interactions energy: -228.265 where: short stacking energy: -93.753 Base-Backbone interact. energy: -0.652 local terms energy: -98.415478 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -347.219655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.219655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.477250 (E_RNA) where: Base-Base interactions energy: -235.005 where: short stacking energy: -104.931 Base-Backbone interact. energy: 0.067 local terms energy: -112.539781 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -342.020051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.020051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.378992 (E_RNA) where: Base-Base interactions energy: -220.104 where: short stacking energy: -95.876 Base-Backbone interact. energy: -0.611 local terms energy: -121.663989 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -401.775204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.775204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.004111 (E_RNA) where: Base-Base interactions energy: -269.374 where: short stacking energy: -124.247 Base-Backbone interact. energy: -1.202 local terms energy: -131.428188 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -385.633266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.633266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.715233 (E_RNA) where: Base-Base interactions energy: -266.387 where: short stacking energy: -119.504 Base-Backbone interact. energy: -0.035 local terms energy: -119.292793 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -378.391505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.391505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.578032 (E_RNA) where: Base-Base interactions energy: -257.348 where: short stacking energy: -117.927 Base-Backbone interact. energy: -0.009 local terms energy: -121.220409 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -371.127829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.127829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.301618 (E_RNA) where: Base-Base interactions energy: -254.875 where: short stacking energy: -118.113 Base-Backbone interact. energy: -2.283 local terms energy: -114.143622 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -370.406877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.406877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.509251 (E_RNA) where: Base-Base interactions energy: -257.698 where: short stacking energy: -109.725 Base-Backbone interact. energy: 0.381 local terms energy: -113.191784 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -348.112881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.112881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.253233 (E_RNA) where: Base-Base interactions energy: -238.947 where: short stacking energy: -108.135 Base-Backbone interact. energy: -0.721 local terms energy: -108.584957 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -346.224346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.224346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.560603 (E_RNA) where: Base-Base interactions energy: -235.798 where: short stacking energy: -100.673 Base-Backbone interact. energy: -1.395 local terms energy: -109.367795 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -31.579 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: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -333.125881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.125881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.396692 (E_RNA) where: Base-Base interactions energy: -225.071 where: short stacking energy: -92.079 Base-Backbone interact. energy: -0.217 local terms energy: -108.108841 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -31.382 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: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -337.187388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.187388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.516668 (E_RNA) where: Base-Base interactions energy: -236.599 where: short stacking energy: -102.460 Base-Backbone interact. energy: -0.668 local terms energy: -100.249391 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -31.643 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: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -324.890652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.890652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.439496 (E_RNA) where: Base-Base interactions energy: -213.595 where: short stacking energy: -83.775 Base-Backbone interact. energy: 0.542 local terms energy: -114.386593 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -385.562868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.562868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.768419 (E_RNA) where: Base-Base interactions energy: -269.913 where: short stacking energy: -116.918 Base-Backbone interact. energy: -0.668 local terms energy: -115.188030 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -390.193383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.193383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.252405 (E_RNA) where: Base-Base interactions energy: -268.176 where: short stacking energy: -125.179 Base-Backbone interact. energy: -0.431 local terms energy: -121.645333 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -387.065793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.065793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.224926 (E_RNA) where: Base-Base interactions energy: -258.612 where: short stacking energy: -122.229 Base-Backbone interact. energy: -0.614 local terms energy: -127.999381 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -363.615794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.615794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.663084 (E_RNA) where: Base-Base interactions energy: -238.121 where: short stacking energy: -106.225 Base-Backbone interact. energy: -0.031 local terms energy: -125.511166 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -32.903 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: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -376.446664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.446664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.698448 (E_RNA) where: Base-Base interactions energy: -258.704 where: short stacking energy: -118.431 Base-Backbone interact. energy: -0.000 local terms energy: -117.994494 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -352.627847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.627847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.914050 (E_RNA) where: Base-Base interactions energy: -239.960 where: short stacking energy: -106.313 Base-Backbone interact. energy: -1.132 local terms energy: -111.822089 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -352.989035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.989035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.181115 (E_RNA) where: Base-Base interactions energy: -243.805 where: short stacking energy: -109.563 Base-Backbone interact. energy: -0.102 local terms energy: -109.274527 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -28.972 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: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -352.536436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.536436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.696798 (E_RNA) where: Base-Base interactions energy: -236.339 where: short stacking energy: -109.867 Base-Backbone interact. energy: -0.008 local terms energy: -116.349643 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -347.956912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.956912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.257047 (E_RNA) where: Base-Base interactions energy: -240.749 where: short stacking energy: -107.427 Base-Backbone interact. energy: -0.319 local terms energy: -107.188650 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -316.513114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.513114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.743108 (E_RNA) where: Base-Base interactions energy: -218.157 where: short stacking energy: -85.480 Base-Backbone interact. energy: -0.247 local terms energy: -98.339342 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -29.932 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -393.971152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.971152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.237341 (E_RNA) where: Base-Base interactions energy: -267.890 where: short stacking energy: -119.271 Base-Backbone interact. energy: -0.597 local terms energy: -125.749737 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -37.590 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: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -381.526992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.526992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.680777 (E_RNA) where: Base-Base interactions energy: -253.791 where: short stacking energy: -112.593 Base-Backbone interact. energy: -0.311 local terms energy: -127.577808 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -33.321 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: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -379.353690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.353690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.407894 (E_RNA) where: Base-Base interactions energy: -254.474 where: short stacking energy: -112.676 Base-Backbone interact. energy: -0.109 local terms energy: -124.824453 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -365.453222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.453222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.547476 (E_RNA) where: Base-Base interactions energy: -247.238 where: short stacking energy: -106.924 Base-Backbone interact. energy: -0.587 local terms energy: -117.721790 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -357.151159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.151159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.650744 (E_RNA) where: Base-Base interactions energy: -239.100 where: short stacking energy: -105.824 Base-Backbone interact. energy: -0.001 local terms energy: -118.549559 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -33.760 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: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -357.407911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.407911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.600533 (E_RNA) where: Base-Base interactions energy: -245.904 where: short stacking energy: -108.513 Base-Backbone interact. energy: -0.341 local terms energy: -111.355277 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -354.007675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.007675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.138145 (E_RNA) where: Base-Base interactions energy: -243.286 where: short stacking energy: -104.836 Base-Backbone interact. energy: -0.328 local terms energy: -110.524752 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -339.539482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.539482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.830471 (E_RNA) where: Base-Base interactions energy: -226.844 where: short stacking energy: -104.004 Base-Backbone interact. energy: -0.043 local terms energy: -112.944192 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -306.104887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.104887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.248044 (E_RNA) where: Base-Base interactions energy: -209.353 where: short stacking energy: -88.526 Base-Backbone interact. energy: -0.158 local terms energy: -100.736491 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -303.238835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.238835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.629157 (E_RNA) where: Base-Base interactions energy: -213.601 where: short stacking energy: -83.323 Base-Backbone interact. energy: -0.187 local terms energy: -89.841213 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -23.625 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: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -396.526152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.526152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.580392 (E_RNA) where: Base-Base interactions energy: -271.407 where: short stacking energy: -126.433 Base-Backbone interact. energy: -0.120 local terms energy: -125.052796 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -37.629 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: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -388.873491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.873491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.989521 (E_RNA) where: Base-Base interactions energy: -261.252 where: short stacking energy: -114.351 Base-Backbone interact. energy: -0.130 local terms energy: -127.607890 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -381.035691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.035691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.210525 (E_RNA) where: Base-Base interactions energy: -259.361 where: short stacking energy: -118.326 Base-Backbone interact. energy: -0.004 local terms energy: -121.845633 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -34.413 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: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -370.219221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.219221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.442624 (E_RNA) where: Base-Base interactions energy: -253.671 where: short stacking energy: -113.972 Base-Backbone interact. energy: -0.448 local terms energy: -116.323564 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -366.158734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.158734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.532903 (E_RNA) where: Base-Base interactions energy: -245.601 where: short stacking energy: -107.927 Base-Backbone interact. energy: -0.477 local terms energy: -120.454450 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -34.444 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: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -368.442075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.442075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.141790 (E_RNA) where: Base-Base interactions energy: -248.362 where: short stacking energy: -111.692 Base-Backbone interact. energy: -0.002 local terms energy: -120.777832 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -358.312666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.312666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.172513 (E_RNA) where: Base-Base interactions energy: -240.499 where: short stacking energy: -108.614 Base-Backbone interact. energy: -0.069 local terms energy: -118.605053 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -33.703 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: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -350.443484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.443484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.557945 (E_RNA) where: Base-Base interactions energy: -236.480 where: short stacking energy: -97.265 Base-Backbone interact. energy: 0.589 local terms energy: -114.667072 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -339.245493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.245493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.396802 (E_RNA) where: Base-Base interactions energy: -227.683 where: short stacking energy: -101.907 Base-Backbone interact. energy: -0.940 local terms energy: -110.774369 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -303.959905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.959905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.359721 (E_RNA) where: Base-Base interactions energy: -214.323 where: short stacking energy: -92.818 Base-Backbone interact. energy: -0.207 local terms energy: -89.829909 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -8.321 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -399.101783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.101783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.167837 (E_RNA) where: Base-Base interactions energy: -269.645 where: short stacking energy: -126.276 Base-Backbone interact. energy: -0.238 local terms energy: -129.285333 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -376.956496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.956496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.534521 (E_RNA) where: Base-Base interactions energy: -256.274 where: short stacking energy: -115.199 Base-Backbone interact. energy: -0.976 local terms energy: -120.284620 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -379.695406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.695406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.787393 (E_RNA) where: Base-Base interactions energy: -259.692 where: short stacking energy: -113.455 Base-Backbone interact. energy: -0.087 local terms energy: -120.008690 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -378.423911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.423911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.697271 (E_RNA) where: Base-Base interactions energy: -262.009 where: short stacking energy: -117.446 Base-Backbone interact. energy: 1.949 local terms energy: -118.637340 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -30.376 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: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -354.034884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.034884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.336554 (E_RNA) where: Base-Base interactions energy: -246.627 where: short stacking energy: -104.133 Base-Backbone interact. energy: -0.053 local terms energy: -107.656474 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -29.297 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: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -358.801758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.801758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.979776 (E_RNA) where: Base-Base interactions energy: -244.323 where: short stacking energy: -111.151 Base-Backbone interact. energy: -0.568 local terms energy: -114.088499 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -35.768 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: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -350.179565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.179565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.389532 (E_RNA) where: Base-Base interactions energy: -237.579 where: short stacking energy: -98.517 Base-Backbone interact. energy: -0.837 local terms energy: -111.972776 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -30.944 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: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -339.524484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.524484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.966483 (E_RNA) where: Base-Base interactions energy: -237.022 where: short stacking energy: -106.018 Base-Backbone interact. energy: -0.021 local terms energy: -102.924139 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -31.333 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: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -331.927931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.927931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.235378 (E_RNA) where: Base-Base interactions energy: -226.907 where: short stacking energy: -97.463 Base-Backbone interact. energy: -0.029 local terms energy: -105.299380 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -33.337 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: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -338.273215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.273215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.630839 (E_RNA) where: Base-Base interactions energy: -232.009 where: short stacking energy: -101.870 Base-Backbone interact. energy: -0.025 local terms energy: -106.596605 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -29.317 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: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -390.387157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.387157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.387157 (E_RNA) where: Base-Base interactions energy: -262.347 where: short stacking energy: -116.429 Base-Backbone interact. energy: -0.220 local terms energy: -127.820488 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -397.662057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.662057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.789959 (E_RNA) where: Base-Base interactions energy: -269.936 where: short stacking energy: -121.245 Base-Backbone interact. energy: -0.591 local terms energy: -127.263565 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -383.269528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.269528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.416437 (E_RNA) where: Base-Base interactions energy: -265.097 where: short stacking energy: -120.236 Base-Backbone interact. energy: -0.004 local terms energy: -118.315530 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -37.210 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: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -375.172003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.172003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.741463 (E_RNA) where: Base-Base interactions energy: -253.439 where: short stacking energy: -114.340 Base-Backbone interact. energy: -0.016 local terms energy: -122.286471 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -37.233 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: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -368.773560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.773560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.850689 (E_RNA) where: Base-Base interactions energy: -256.747 where: short stacking energy: -109.761 Base-Backbone interact. energy: -1.146 local terms energy: -110.957907 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -34.221 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: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -350.349382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.349382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.509495 (E_RNA) where: Base-Base interactions energy: -237.965 where: short stacking energy: -104.056 Base-Backbone interact. energy: -0.004 local terms energy: -112.540458 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -28.606 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: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -347.410832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.410832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.052573 (E_RNA) where: Base-Base interactions energy: -238.418 where: short stacking energy: -102.120 Base-Backbone interact. energy: -0.399 local terms energy: -109.235783 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -31.145 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: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -338.500664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.500664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.685403 (E_RNA) where: Base-Base interactions energy: -237.247 where: short stacking energy: -98.990 Base-Backbone interact. energy: -0.342 local terms energy: -101.096933 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -322.825152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.825152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.051282 (E_RNA) where: Base-Base interactions energy: -222.563 where: short stacking energy: -96.457 Base-Backbone interact. energy: -0.644 local terms energy: -99.843666 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -28.628 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: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -325.953371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.953371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.105172 (E_RNA) where: Base-Base interactions energy: -220.962 where: short stacking energy: -97.612 Base-Backbone interact. energy: -0.008 local terms energy: -105.135185 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -27.933 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: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -388.349300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.349300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.776708 (E_RNA) where: Base-Base interactions energy: -263.723 where: short stacking energy: -112.496 Base-Backbone interact. energy: -0.056 local terms energy: -124.998128 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -36.281 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: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -386.498476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.498476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.656773 (E_RNA) where: Base-Base interactions energy: -271.447 where: short stacking energy: -126.509 Base-Backbone interact. energy: -0.001 local terms energy: -115.208708 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -366.025398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.025398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.314794 (E_RNA) where: Base-Base interactions energy: -247.722 where: short stacking energy: -108.594 Base-Backbone interact. energy: -0.480 local terms energy: -118.112416 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -36.650 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: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -358.502350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.502350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.557453 (E_RNA) where: Base-Base interactions energy: -243.118 where: short stacking energy: -109.637 Base-Backbone interact. energy: -0.010 local terms energy: -115.429780 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -360.704845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.704845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.965254 (E_RNA) where: Base-Base interactions energy: -244.420 where: short stacking energy: -103.986 Base-Backbone interact. energy: -0.001 local terms energy: -116.544110 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -358.875181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.875181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.483044 (E_RNA) where: Base-Base interactions energy: -239.341 where: short stacking energy: -107.094 Base-Backbone interact. energy: -0.084 local terms energy: -120.057887 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -33.521 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: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -354.548259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.548259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.566740 (E_RNA) where: Base-Base interactions energy: -240.686 where: short stacking energy: -106.400 Base-Backbone interact. energy: -0.439 local terms energy: -113.441498 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -343.498666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.498666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.772088 (E_RNA) where: Base-Base interactions energy: -229.874 where: short stacking energy: -105.147 Base-Backbone interact. energy: -0.392 local terms energy: -113.506477 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -339.892780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.892780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.992074 (E_RNA) where: Base-Base interactions energy: -231.624 where: short stacking energy: -101.475 Base-Backbone interact. energy: -0.081 local terms energy: -108.286520 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -312.720776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.720776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.028044 (E_RNA) where: Base-Base interactions energy: -218.031 where: short stacking energy: -86.137 Base-Backbone interact. energy: -0.109 local terms energy: -94.887168 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -26.007 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: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -393.154700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.154700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.349614 (E_RNA) where: Base-Base interactions energy: -266.712 where: short stacking energy: -121.282 Base-Backbone interact. energy: -0.647 local terms energy: -125.990822 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -38.491 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: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -379.581943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.581943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.677316 (E_RNA) where: Base-Base interactions energy: -259.143 where: short stacking energy: -110.778 Base-Backbone interact. energy: 0.570 local terms energy: -121.103707 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -377.128151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.128151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.217837 (E_RNA) where: Base-Base interactions energy: -254.078 where: short stacking energy: -115.958 Base-Backbone interact. energy: 1.589 local terms energy: -124.728833 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -379.422657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.422657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.634960 (E_RNA) where: Base-Base interactions energy: -255.487 where: short stacking energy: -115.185 Base-Backbone interact. energy: -0.042 local terms energy: -124.105698 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -358.490761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.490761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.661273 (E_RNA) where: Base-Base interactions energy: -244.317 where: short stacking energy: -106.595 Base-Backbone interact. energy: -0.098 local terms energy: -114.246421 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -359.204333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.204333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.415161 (E_RNA) where: Base-Base interactions energy: -243.450 where: short stacking energy: -110.642 Base-Backbone interact. energy: -0.010 local terms energy: -115.955713 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -351.468513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.468513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.532202 (E_RNA) where: Base-Base interactions energy: -247.767 where: short stacking energy: -105.926 Base-Backbone interact. energy: -0.031 local terms energy: -103.734395 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -338.811177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.811177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.904172 (E_RNA) where: Base-Base interactions energy: -232.919 where: short stacking energy: -104.114 Base-Backbone interact. energy: -0.166 local terms energy: -105.819797 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -318.222924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.222924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.062507 (E_RNA) where: Base-Base interactions energy: -220.291 where: short stacking energy: -87.021 Base-Backbone interact. energy: -0.672 local terms energy: -98.099781 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -22.429 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: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -311.643425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.643425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.263642 (E_RNA) where: Base-Base interactions energy: -213.430 where: short stacking energy: -93.934 Base-Backbone interact. energy: -0.047 local terms energy: -98.787516 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -25.502 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: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -391.894854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.894854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.973506 (E_RNA) where: Base-Base interactions energy: -261.949 where: short stacking energy: -118.896 Base-Backbone interact. energy: -0.044 local terms energy: -129.980816 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -380.460834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.460834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.564661 (E_RNA) where: Base-Base interactions energy: -256.917 where: short stacking energy: -118.176 Base-Backbone interact. energy: -0.002 local terms energy: -123.645688 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -34.789 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: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -375.179192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.179192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.411418 (E_RNA) where: Base-Base interactions energy: -258.315 where: short stacking energy: -113.140 Base-Backbone interact. energy: -0.676 local terms energy: -116.420091 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -34.669 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: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -361.804305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.804305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.844134 (E_RNA) where: Base-Base interactions energy: -242.310 where: short stacking energy: -108.523 Base-Backbone interact. energy: -0.052 local terms energy: -119.482069 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -370.375644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.375644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.577029 (E_RNA) where: Base-Base interactions energy: -260.572 where: short stacking energy: -115.624 Base-Backbone interact. energy: -0.052 local terms energy: -109.952548 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -34.642 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: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -360.965495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.965495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.145101 (E_RNA) where: Base-Base interactions energy: -248.448 where: short stacking energy: -101.740 Base-Backbone interact. energy: -0.012 local terms energy: -112.684585 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -344.888560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.888560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.338557 (E_RNA) where: Base-Base interactions energy: -247.380 where: short stacking energy: -106.724 Base-Backbone interact. energy: -0.901 local terms energy: -97.057470 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -29.789 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: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -347.041864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.041864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.186076 (E_RNA) where: Base-Base interactions energy: -239.614 where: short stacking energy: -100.345 Base-Backbone interact. energy: -0.696 local terms energy: -106.875913 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -31.003 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: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -300.589802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.589802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.918422 (E_RNA) where: Base-Base interactions energy: -203.379 where: short stacking energy: -79.506 Base-Backbone interact. energy: -0.437 local terms energy: -99.102044 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -24.878 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: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -327.586085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.586085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.653814 (E_RNA) where: Base-Base interactions energy: -231.860 where: short stacking energy: -94.776 Base-Backbone interact. energy: 0.336 local terms energy: -96.129161 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -388.708843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.708843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.833383 (E_RNA) where: Base-Base interactions energy: -262.857 where: short stacking energy: -119.030 Base-Backbone interact. energy: -0.002 local terms energy: -125.974992 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -379.602671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.602671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.618766 (E_RNA) where: Base-Base interactions energy: -260.184 where: short stacking energy: -114.539 Base-Backbone interact. energy: -0.710 local terms energy: -118.724680 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -362.324124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.324124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.758656 (E_RNA) where: Base-Base interactions energy: -247.050 where: short stacking energy: -108.091 Base-Backbone interact. energy: -0.178 local terms energy: -115.530052 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -364.588950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.588950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.588950 (E_RNA) where: Base-Base interactions energy: -253.730 where: short stacking energy: -110.743 Base-Backbone interact. energy: -0.241 local terms energy: -110.618281 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -371.367735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.367735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.420273 (E_RNA) where: Base-Base interactions energy: -250.966 where: short stacking energy: -110.937 Base-Backbone interact. energy: -0.003 local terms energy: -120.450747 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -363.639929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.639929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.008447 (E_RNA) where: Base-Base interactions energy: -249.516 where: short stacking energy: -112.610 Base-Backbone interact. energy: -0.001 local terms energy: -114.491235 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -344.269697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.269697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.358480 (E_RNA) where: Base-Base interactions energy: -227.813 where: short stacking energy: -99.559 Base-Backbone interact. energy: -0.397 local terms energy: -116.149019 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -338.766350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.766350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.963795 (E_RNA) where: Base-Base interactions energy: -234.423 where: short stacking energy: -100.973 Base-Backbone interact. energy: -1.184 local terms energy: -103.356602 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -327.389395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.389395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.860013 (E_RNA) where: Base-Base interactions energy: -212.508 where: short stacking energy: -95.517 Base-Backbone interact. energy: -1.031 local terms energy: -114.320689 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -31.070 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: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -287.684653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.684653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.852449 (E_RNA) where: Base-Base interactions energy: -191.625 where: short stacking energy: -78.950 Base-Backbone interact. energy: -0.264 local terms energy: -98.962901 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -390.869168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.869168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.957731 (E_RNA) where: Base-Base interactions energy: -275.455 where: short stacking energy: -118.351 Base-Backbone interact. energy: -1.142 local terms energy: -114.361018 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -386.887287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.887287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.937051 (E_RNA) where: Base-Base interactions energy: -265.715 where: short stacking energy: -111.517 Base-Backbone interact. energy: -0.905 local terms energy: -120.316875 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -385.164994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.164994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.510888 (E_RNA) where: Base-Base interactions energy: -263.879 where: short stacking energy: -121.027 Base-Backbone interact. energy: -0.001 local terms energy: -121.631485 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -36.439 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: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -367.412150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.412150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.591106 (E_RNA) where: Base-Base interactions energy: -251.966 where: short stacking energy: -112.185 Base-Backbone interact. energy: 0.483 local terms energy: -116.108027 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -352.872340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.872340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.373122 (E_RNA) where: Base-Base interactions energy: -237.361 where: short stacking energy: -112.514 Base-Backbone interact. energy: -0.075 local terms energy: -115.937383 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -32.151 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: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -358.174310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.174310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.481316 (E_RNA) where: Base-Base interactions energy: -236.885 where: short stacking energy: -106.611 Base-Backbone interact. energy: -1.070 local terms energy: -120.526674 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -344.397643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.397643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.592740 (E_RNA) where: Base-Base interactions energy: -247.968 where: short stacking energy: -107.965 Base-Backbone interact. energy: 0.644 local terms energy: -97.268582 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -32.902 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: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -339.870217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.870217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.035180 (E_RNA) where: Base-Base interactions energy: -233.386 where: short stacking energy: -98.263 Base-Backbone interact. energy: 2.900 local terms energy: -109.548602 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -33.383 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: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -332.808785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.808785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.130083 (E_RNA) where: Base-Base interactions energy: -224.106 where: short stacking energy: -99.844 Base-Backbone interact. energy: -0.082 local terms energy: -108.942186 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -341.667830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.667830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.892724 (E_RNA) where: Base-Base interactions energy: -228.252 where: short stacking energy: -100.521 Base-Backbone interact. energy: -0.003 local terms energy: -113.638542 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -401.915761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.915761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.933665 (E_RNA) where: Base-Base interactions energy: -269.213 where: short stacking energy: -123.962 Base-Backbone interact. energy: -0.018 local terms energy: -132.703241 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -387.681898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.681898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.749902 (E_RNA) where: Base-Base interactions energy: -268.949 where: short stacking energy: -120.073 Base-Backbone interact. energy: -0.145 local terms energy: -118.656028 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -369.857281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.857281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.100392 (E_RNA) where: Base-Base interactions energy: -249.392 where: short stacking energy: -112.053 Base-Backbone interact. energy: -0.087 local terms energy: -120.621398 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -377.819665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.819665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.880649 (E_RNA) where: Base-Base interactions energy: -252.788 where: short stacking energy: -112.251 Base-Backbone interact. energy: -0.067 local terms energy: -125.025148 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -366.467896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.467896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.579374 (E_RNA) where: Base-Base interactions energy: -247.293 where: short stacking energy: -108.731 Base-Backbone interact. energy: -0.434 local terms energy: -118.852135 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -36.159 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: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -345.156815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.156815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.183771 (E_RNA) where: Base-Base interactions energy: -229.201 where: short stacking energy: -95.082 Base-Backbone interact. energy: -0.205 local terms energy: -115.777789 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -29.692 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -348.155280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.155280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.247984 (E_RNA) where: Base-Base interactions energy: -246.605 where: short stacking energy: -99.906 Base-Backbone interact. energy: -0.256 local terms energy: -101.386671 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -338.719490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.719490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.064471 (E_RNA) where: Base-Base interactions energy: -233.213 where: short stacking energy: -107.066 Base-Backbone interact. energy: 1.623 local terms energy: -107.475366 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -29.609 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -335.813663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.813663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.271417 (E_RNA) where: Base-Base interactions energy: -226.775 where: short stacking energy: -106.006 Base-Backbone interact. energy: -0.290 local terms energy: -109.205995 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -31.546 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -313.525088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.525088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.010878 (E_RNA) where: Base-Base interactions energy: -220.256 where: short stacking energy: -92.247 Base-Backbone interact. energy: 0.719 local terms energy: -94.473018 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -22.017 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: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -403.100403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.100403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.264869 (E_RNA) where: Base-Base interactions energy: -270.649 where: short stacking energy: -124.751 Base-Backbone interact. energy: -1.350 local terms energy: -131.265230 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -384.825287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.825287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.074707 (E_RNA) where: Base-Base interactions energy: -264.603 where: short stacking energy: -119.955 Base-Backbone interact. energy: -0.015 local terms energy: -120.456874 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -386.929012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.929012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.964690 (E_RNA) where: Base-Base interactions energy: -266.932 where: short stacking energy: -120.317 Base-Backbone interact. energy: -0.006 local terms energy: -120.026715 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -367.650177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.650177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.300321 (E_RNA) where: Base-Base interactions energy: -248.903 where: short stacking energy: -109.925 Base-Backbone interact. energy: -0.005 local terms energy: -119.391908 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -32.985 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: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -359.459969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.459969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.983610 (E_RNA) where: Base-Base interactions energy: -244.996 where: short stacking energy: -102.684 Base-Backbone interact. energy: -0.027 local terms energy: -114.961301 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -31.452 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: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -360.234171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.234171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.430829 (E_RNA) where: Base-Base interactions energy: -259.265 where: short stacking energy: -112.768 Base-Backbone interact. energy: -0.584 local terms energy: -100.581049 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -31.892 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: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -362.370234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.370234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.118402 (E_RNA) where: Base-Base interactions energy: -247.649 where: short stacking energy: -110.910 Base-Backbone interact. energy: -0.184 local terms energy: -115.285663 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -34.253 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: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -328.845554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.845554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.033359 (E_RNA) where: Base-Base interactions energy: -231.189 where: short stacking energy: -107.893 Base-Backbone interact. energy: 1.453 local terms energy: -99.297488 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -30.452 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: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -334.380862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.380862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.405038 (E_RNA) where: Base-Base interactions energy: -226.325 where: short stacking energy: -103.956 Base-Backbone interact. energy: -0.730 local terms energy: -109.349299 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -327.001253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.001253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.401122 (E_RNA) where: Base-Base interactions energy: -227.742 where: short stacking energy: -96.258 Base-Backbone interact. energy: -0.132 local terms energy: -99.527481 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -395.943985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.943985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.187032 (E_RNA) where: Base-Base interactions energy: -270.169 where: short stacking energy: -120.594 Base-Backbone interact. energy: -1.640 local terms energy: -124.378208 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -381.532832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.532832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.647159 (E_RNA) where: Base-Base interactions energy: -248.263 where: short stacking energy: -104.927 Base-Backbone interact. energy: 0.990 local terms energy: -134.374730 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -375.996822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.996822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.155256 (E_RNA) where: Base-Base interactions energy: -258.893 where: short stacking energy: -114.509 Base-Backbone interact. energy: -0.624 local terms energy: -116.637813 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -368.813109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.813109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.050226 (E_RNA) where: Base-Base interactions energy: -247.537 where: short stacking energy: -112.543 Base-Backbone interact. energy: -0.245 local terms energy: -121.268445 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -366.074809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.074809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.245478 (E_RNA) where: Base-Base interactions energy: -251.027 where: short stacking energy: -115.509 Base-Backbone interact. energy: -1.489 local terms energy: -113.729992 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -359.704688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.704688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.626502 (E_RNA) where: Base-Base interactions energy: -240.046 where: short stacking energy: -106.732 Base-Backbone interact. energy: -0.612 local terms energy: -119.967841 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -33.333 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: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -351.702742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.702742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.971564 (E_RNA) where: Base-Base interactions energy: -249.507 where: short stacking energy: -116.208 Base-Backbone interact. energy: -0.028 local terms energy: -102.437023 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -331.601639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.601639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.805627 (E_RNA) where: Base-Base interactions energy: -230.095 where: short stacking energy: -94.913 Base-Backbone interact. energy: 0.957 local terms energy: -102.667713 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -351.156640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.156640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.090052 (E_RNA) where: Base-Base interactions energy: -240.797 where: short stacking energy: -108.180 Base-Backbone interact. energy: -0.050 local terms energy: -111.242735 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -29.083 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: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -324.806855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.806855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.922309 (E_RNA) where: Base-Base interactions energy: -223.445 where: short stacking energy: -90.842 Base-Backbone interact. energy: -0.014 local terms energy: -101.463598 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -397.315245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.315245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.367467 (E_RNA) where: Base-Base interactions energy: -276.383 where: short stacking energy: -125.871 Base-Backbone interact. energy: -0.623 local terms energy: -120.360810 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -390.184309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.184309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.404349 (E_RNA) where: Base-Base interactions energy: -268.206 where: short stacking energy: -114.844 Base-Backbone interact. energy: -0.005 local terms energy: -122.192755 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -37.801 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: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -381.068374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.068374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.157306 (E_RNA) where: Base-Base interactions energy: -257.615 where: short stacking energy: -113.168 Base-Backbone interact. energy: -0.010 local terms energy: -123.531745 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -35.255 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: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -361.170101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.170101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.379062 (E_RNA) where: Base-Base interactions energy: -250.163 where: short stacking energy: -114.265 Base-Backbone interact. energy: -0.730 local terms energy: -110.486592 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -357.162065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.162065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.810389 (E_RNA) where: Base-Base interactions energy: -242.782 where: short stacking energy: -105.640 Base-Backbone interact. energy: -0.199 local terms energy: -114.828948 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -27.248 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: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -351.123822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.123822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.415678 (E_RNA) where: Base-Base interactions energy: -244.340 where: short stacking energy: -105.908 Base-Backbone interact. energy: -0.245 local terms energy: -106.830612 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -30.314 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: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -341.185511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.185511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.959037 (E_RNA) where: Base-Base interactions energy: -230.096 where: short stacking energy: -99.617 Base-Backbone interact. energy: -0.004 local terms energy: -111.858996 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -33.289 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: 183 Temperature: 1.250000 Total energy: -340.059579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.059579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.215850 (E_RNA) where: Base-Base interactions energy: -234.251 where: short stacking energy: -94.672 Base-Backbone interact. energy: -0.223 local terms energy: -105.741717 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -332.560557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.560557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.853017 (E_RNA) where: Base-Base interactions energy: -233.501 where: short stacking energy: -98.441 Base-Backbone interact. energy: -0.639 local terms energy: -98.713050 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -29.232 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: 183 Temperature: 1.350000 Total energy: -333.088545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.088545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.683808 (E_RNA) where: Base-Base interactions energy: -224.683 where: short stacking energy: -96.112 Base-Backbone interact. energy: -0.086 local terms energy: -108.915396 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -30.174 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: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -402.448818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.448818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.758203 (E_RNA) where: Base-Base interactions energy: -272.234 where: short stacking energy: -123.113 Base-Backbone interact. energy: -0.009 local terms energy: -130.515817 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -37.561 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: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -393.218310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.218310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.327631 (E_RNA) where: Base-Base interactions energy: -258.386 where: short stacking energy: -117.232 Base-Backbone interact. energy: -0.835 local terms energy: -134.106080 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -373.618562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.618562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.924711 (E_RNA) where: Base-Base interactions energy: -257.621 where: short stacking energy: -117.154 Base-Backbone interact. energy: -0.434 local terms energy: -115.869190 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -31.695 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: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -369.761476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.761476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.036322 (E_RNA) where: Base-Base interactions energy: -256.637 where: short stacking energy: -116.229 Base-Backbone interact. energy: 0.309 local terms energy: -113.708906 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -358.866847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.866847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.095179 (E_RNA) where: Base-Base interactions energy: -239.930 where: short stacking energy: -110.518 Base-Backbone interact. energy: -0.066 local terms energy: -119.098928 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -31.128 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: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -365.196105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.196105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.389544 (E_RNA) where: Base-Base interactions energy: -249.556 where: short stacking energy: -114.049 Base-Backbone interact. energy: -1.149 local terms energy: -114.684512 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -348.165134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.165134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.726675 (E_RNA) where: Base-Base interactions energy: -238.958 where: short stacking energy: -101.716 Base-Backbone interact. energy: 0.003 local terms energy: -109.771295 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -30.309 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: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -339.031615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.031615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.368282 (E_RNA) where: Base-Base interactions energy: -233.765 where: short stacking energy: -104.486 Base-Backbone interact. energy: -1.015 local terms energy: -104.588365 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -322.484683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.484683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.095696 (E_RNA) where: Base-Base interactions energy: -214.947 where: short stacking energy: -94.610 Base-Backbone interact. energy: -0.096 local terms energy: -108.053112 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -33.007 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: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -332.640766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.640766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.830696 (E_RNA) where: Base-Base interactions energy: -228.534 where: short stacking energy: -94.282 Base-Backbone interact. energy: -0.967 local terms energy: -103.329543 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -397.505171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.505171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.599389 (E_RNA) where: Base-Base interactions energy: -266.048 where: short stacking energy: -115.301 Base-Backbone interact. energy: -1.294 local terms energy: -130.257800 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -393.194620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.194620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.285145 (E_RNA) where: Base-Base interactions energy: -264.354 where: short stacking energy: -124.985 Base-Backbone interact. energy: -0.754 local terms energy: -128.177315 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -376.843545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.843545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.030581 (E_RNA) where: Base-Base interactions energy: -250.049 where: short stacking energy: -118.081 Base-Backbone interact. energy: -0.004 local terms energy: -126.977145 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -364.958389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.958389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.149202 (E_RNA) where: Base-Base interactions energy: -247.212 where: short stacking energy: -104.062 Base-Backbone interact. energy: 1.347 local terms energy: -119.284885 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -364.031492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.031492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.243598 (E_RNA) where: Base-Base interactions energy: -251.301 where: short stacking energy: -117.690 Base-Backbone interact. energy: -0.798 local terms energy: -112.144493 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -31.290 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -356.461896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.461896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.638899 (E_RNA) where: Base-Base interactions energy: -239.756 where: short stacking energy: -106.905 Base-Backbone interact. energy: -0.453 local terms energy: -116.429418 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -30.679 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: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -351.225017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.225017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.457887 (E_RNA) where: Base-Base interactions energy: -237.797 where: short stacking energy: -108.551 Base-Backbone interact. energy: -0.080 local terms energy: -113.581080 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -34.902 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: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -343.834753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.834753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.263492 (E_RNA) where: Base-Base interactions energy: -233.798 where: short stacking energy: -102.192 Base-Backbone interact. energy: -0.067 local terms energy: -110.398325 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -329.026537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.026537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.744990 (E_RNA) where: Base-Base interactions energy: -218.044 where: short stacking energy: -104.424 Base-Backbone interact. energy: -0.276 local terms energy: -111.425034 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -33.885 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: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -321.137770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.137770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.443377 (E_RNA) where: Base-Base interactions energy: -222.383 where: short stacking energy: -103.212 Base-Backbone interact. energy: -0.568 local terms energy: -98.491657 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -28.972 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: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -393.249470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.249470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.360476 (E_RNA) where: Base-Base interactions energy: -269.101 where: short stacking energy: -126.267 Base-Backbone interact. energy: -0.400 local terms energy: -123.860045 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -387.098312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.098312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.266231 (E_RNA) where: Base-Base interactions energy: -253.844 where: short stacking energy: -116.434 Base-Backbone interact. energy: -0.021 local terms energy: -133.401104 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -371.885862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.885862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.970603 (E_RNA) where: Base-Base interactions energy: -247.415 where: short stacking energy: -109.079 Base-Backbone interact. energy: -0.593 local terms energy: -123.962697 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -365.676969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.676969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.959138 (E_RNA) where: Base-Base interactions energy: -241.557 where: short stacking energy: -112.249 Base-Backbone interact. energy: -0.532 local terms energy: -123.870514 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -32.972 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: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -371.000919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.000919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.050628 (E_RNA) where: Base-Base interactions energy: -255.667 where: short stacking energy: -110.815 Base-Backbone interact. energy: -0.244 local terms energy: -115.139888 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -350.320589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.320589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.371032 (E_RNA) where: Base-Base interactions energy: -235.477 where: short stacking energy: -107.603 Base-Backbone interact. energy: -0.006 local terms energy: -114.887545 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -347.609739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.609739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.799681 (E_RNA) where: Base-Base interactions energy: -235.271 where: short stacking energy: -94.438 Base-Backbone interact. energy: -0.026 local terms energy: -112.502917 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -30.692 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: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -342.188184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.188184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.761286 (E_RNA) where: Base-Base interactions energy: -230.177 where: short stacking energy: -99.608 Base-Backbone interact. energy: -0.111 local terms energy: -112.472757 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -32.029 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: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -332.677335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.677335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.120207 (E_RNA) where: Base-Base interactions energy: -224.963 where: short stacking energy: -95.030 Base-Backbone interact. energy: -0.100 local terms energy: -108.057942 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -29.795 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: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -313.636729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.636729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.866635 (E_RNA) where: Base-Base interactions energy: -217.115 where: short stacking energy: -84.491 Base-Backbone interact. energy: -0.199 local terms energy: -96.553035 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -393.661649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.661649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.727627 (E_RNA) where: Base-Base interactions energy: -259.971 where: short stacking energy: -123.387 Base-Backbone interact. energy: -0.004 local terms energy: -133.752511 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -382.805545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.805545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.951196 (E_RNA) where: Base-Base interactions energy: -252.930 where: short stacking energy: -116.245 Base-Backbone interact. energy: -0.085 local terms energy: -129.936447 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -385.607880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.607880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.784970 (E_RNA) where: Base-Base interactions energy: -270.089 where: short stacking energy: -120.261 Base-Backbone interact. energy: -0.001 local terms energy: -115.694805 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -35.205 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: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -380.841053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.841053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.937491 (E_RNA) where: Base-Base interactions energy: -258.694 where: short stacking energy: -121.229 Base-Backbone interact. energy: -0.007 local terms energy: -122.236685 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -363.949946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.949946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.341660 (E_RNA) where: Base-Base interactions energy: -244.770 where: short stacking energy: -108.168 Base-Backbone interact. energy: -0.018 local terms energy: -119.553696 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -349.713364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.713364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.830594 (E_RNA) where: Base-Base interactions energy: -234.405 where: short stacking energy: -107.244 Base-Backbone interact. energy: -0.067 local terms energy: -115.358913 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -32.355 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: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -362.378423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.378423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.759290 (E_RNA) where: Base-Base interactions energy: -245.390 where: short stacking energy: -113.976 Base-Backbone interact. energy: -0.042 local terms energy: -117.327127 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -33.312 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: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -338.173271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.173271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.451468 (E_RNA) where: Base-Base interactions energy: -228.440 where: short stacking energy: -106.890 Base-Backbone interact. energy: -0.062 local terms energy: -109.950098 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -333.683003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.683003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.785736 (E_RNA) where: Base-Base interactions energy: -225.933 where: short stacking energy: -92.152 Base-Backbone interact. energy: -0.096 local terms energy: -107.756361 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -320.908847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.908847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.970103 (E_RNA) where: Base-Base interactions energy: -220.358 where: short stacking energy: -90.015 Base-Backbone interact. energy: -0.065 local terms energy: -100.546762 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -389.641766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.641766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.739316 (E_RNA) where: Base-Base interactions energy: -257.929 where: short stacking energy: -115.709 Base-Backbone interact. energy: -0.168 local terms energy: -131.642094 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -393.576449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.576449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.822780 (E_RNA) where: Base-Base interactions energy: -268.590 where: short stacking energy: -118.408 Base-Backbone interact. energy: -0.300 local terms energy: -124.932981 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -367.766934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.766934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.951731 (E_RNA) where: Base-Base interactions energy: -242.911 where: short stacking energy: -110.450 Base-Backbone interact. energy: -0.007 local terms energy: -125.034617 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -350.079957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.079957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.275657 (E_RNA) where: Base-Base interactions energy: -236.499 where: short stacking energy: -99.789 Base-Backbone interact. energy: -0.118 local terms energy: -113.658861 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -22.833 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: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -363.256457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.256457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.281044 (E_RNA) where: Base-Base interactions energy: -253.962 where: short stacking energy: -109.913 Base-Backbone interact. energy: -0.160 local terms energy: -109.158938 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -354.091651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.091651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.902114 (E_RNA) where: Base-Base interactions energy: -239.419 where: short stacking energy: -111.238 Base-Backbone interact. energy: -0.665 local terms energy: -114.817930 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -33.603 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: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -344.988291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.988291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.282551 (E_RNA) where: Base-Base interactions energy: -229.999 where: short stacking energy: -96.561 Base-Backbone interact. energy: -0.457 local terms energy: -114.826491 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -29.305 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: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -353.669051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.669051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.899239 (E_RNA) where: Base-Base interactions energy: -252.542 where: short stacking energy: -112.883 Base-Backbone interact. energy: 4.264 local terms energy: -105.621450 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -329.855640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.855640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.045661 (E_RNA) where: Base-Base interactions energy: -222.220 where: short stacking energy: -94.516 Base-Backbone interact. energy: -0.044 local terms energy: -107.782178 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -32.585 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: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -333.578727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.578727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.831118 (E_RNA) where: Base-Base interactions energy: -232.671 where: short stacking energy: -94.066 Base-Backbone interact. energy: -0.033 local terms energy: -101.127336 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -31.719 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: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -395.282526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.282526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.324185 (E_RNA) where: Base-Base interactions energy: -260.442 where: short stacking energy: -121.903 Base-Backbone interact. energy: -0.644 local terms energy: -134.237855 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -36.974 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: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -385.667152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.667152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.945238 (E_RNA) where: Base-Base interactions energy: -261.351 where: short stacking energy: -121.917 Base-Backbone interact. energy: -0.002 local terms energy: -124.592440 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -362.920805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.920805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.029746 (E_RNA) where: Base-Base interactions energy: -244.245 where: short stacking energy: -105.025 Base-Backbone interact. energy: -0.587 local terms energy: -118.198395 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -358.343140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.343140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.408958 (E_RNA) where: Base-Base interactions energy: -255.099 where: short stacking energy: -115.990 Base-Backbone interact. energy: -0.833 local terms energy: -102.476906 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -378.391565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.391565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.713240 (E_RNA) where: Base-Base interactions energy: -250.429 where: short stacking energy: -109.485 Base-Backbone interact. energy: -0.317 local terms energy: -127.967097 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -348.085503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.085503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.178393 (E_RNA) where: Base-Base interactions energy: -238.129 where: short stacking energy: -101.347 Base-Backbone interact. energy: -0.899 local terms energy: -109.150407 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -348.443775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.443775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.795796 (E_RNA) where: Base-Base interactions energy: -230.530 where: short stacking energy: -98.087 Base-Backbone interact. energy: -0.944 local terms energy: -117.321910 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -35.306 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: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -351.092236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.092236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.339368 (E_RNA) where: Base-Base interactions energy: -242.022 where: short stacking energy: -104.279 Base-Backbone interact. energy: -0.297 local terms energy: -109.020743 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -29.920 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: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -334.602082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.602082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.763469 (E_RNA) where: Base-Base interactions energy: -225.223 where: short stacking energy: -101.669 Base-Backbone interact. energy: -0.001 local terms energy: -109.539062 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -32.922 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: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -323.567706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.567706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.224321 (E_RNA) where: Base-Base interactions energy: -214.186 where: short stacking energy: -92.202 Base-Backbone interact. energy: -0.362 local terms energy: -109.675886 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -27.196 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: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -384.878213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.878213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.214141 (E_RNA) where: Base-Base interactions energy: -263.521 where: short stacking energy: -116.500 Base-Backbone interact. energy: -0.644 local terms energy: -121.049667 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -395.498191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.498191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.003821 (E_RNA) where: Base-Base interactions energy: -267.803 where: short stacking energy: -118.362 Base-Backbone interact. energy: -0.008 local terms energy: -128.192767 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -369.797003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.797003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.529198 (E_RNA) where: Base-Base interactions energy: -258.233 where: short stacking energy: -109.906 Base-Backbone interact. energy: -0.101 local terms energy: -112.195059 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -372.997680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.997680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.484467 (E_RNA) where: Base-Base interactions energy: -252.924 where: short stacking energy: -107.982 Base-Backbone interact. energy: -0.337 local terms energy: -120.222762 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -370.370294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.370294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.758558 (E_RNA) where: Base-Base interactions energy: -254.517 where: short stacking energy: -113.910 Base-Backbone interact. energy: -1.069 local terms energy: -115.172465 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -33.558 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: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -349.959577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.959577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.575573 (E_RNA) where: Base-Base interactions energy: -238.620 where: short stacking energy: -110.486 Base-Backbone interact. energy: -0.111 local terms energy: -111.844279 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -30.892 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: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -346.147672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.147672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.374053 (E_RNA) where: Base-Base interactions energy: -239.726 where: short stacking energy: -105.801 Base-Backbone interact. energy: -0.003 local terms energy: -106.645679 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -31.778 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: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -349.719554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.719554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.787650 (E_RNA) where: Base-Base interactions energy: -237.457 where: short stacking energy: -108.903 Base-Backbone interact. energy: -1.596 local terms energy: -110.734769 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -345.185094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.185094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.486042 (E_RNA) where: Base-Base interactions energy: -234.280 where: short stacking energy: -97.507 Base-Backbone interact. energy: -0.682 local terms energy: -110.523815 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -34.219 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: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -315.085754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.085754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.332888 (E_RNA) where: Base-Base interactions energy: -213.678 where: short stacking energy: -90.044 Base-Backbone interact. energy: -0.013 local terms energy: -101.642204 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -30.399 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -392.791115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.791115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.125108 (E_RNA) where: Base-Base interactions energy: -263.593 where: short stacking energy: -124.708 Base-Backbone interact. energy: -0.098 local terms energy: -129.434025 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -38.797 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: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -375.941342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.941342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.144827 (E_RNA) where: Base-Base interactions energy: -255.407 where: short stacking energy: -104.986 Base-Backbone interact. energy: -0.023 local terms energy: -120.714494 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -382.690119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.690119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.802854 (E_RNA) where: Base-Base interactions energy: -262.672 where: short stacking energy: -116.491 Base-Backbone interact. energy: -0.051 local terms energy: -120.080209 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -34.723 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: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -373.388895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.388895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.720107 (E_RNA) where: Base-Base interactions energy: -248.187 where: short stacking energy: -110.368 Base-Backbone interact. energy: -1.366 local terms energy: -124.167001 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -378.534880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.534880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.955368 (E_RNA) where: Base-Base interactions energy: -252.613 where: short stacking energy: -119.369 Base-Backbone interact. energy: -0.005 local terms energy: -126.337179 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -358.844031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.844031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.326398 (E_RNA) where: Base-Base interactions energy: -244.870 where: short stacking energy: -108.321 Base-Backbone interact. energy: -0.355 local terms energy: -114.101505 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -34.887 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: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -352.426674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.426674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.903934 (E_RNA) where: Base-Base interactions energy: -243.726 where: short stacking energy: -105.182 Base-Backbone interact. energy: -0.433 local terms energy: -108.744894 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -38.842 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: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -333.573426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.573426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.014493 (E_RNA) where: Base-Base interactions energy: -223.706 where: short stacking energy: -93.972 Base-Backbone interact. energy: -0.814 local terms energy: -109.494481 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -30.940 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: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -325.355431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.355431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.409134 (E_RNA) where: Base-Base interactions energy: -224.669 where: short stacking energy: -96.981 Base-Backbone interact. energy: -0.015 local terms energy: -100.724910 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -340.342047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.342047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.187104 (E_RNA) where: Base-Base interactions energy: -233.282 where: short stacking energy: -103.450 Base-Backbone interact. energy: -0.161 local terms energy: -107.744763 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -30.924 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: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -398.908615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.908615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.157674 (E_RNA) where: Base-Base interactions energy: -273.118 where: short stacking energy: -120.620 Base-Backbone interact. energy: -1.054 local terms energy: -124.985550 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -37.300 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: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -382.346341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.346341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.455661 (E_RNA) where: Base-Base interactions energy: -259.717 where: short stacking energy: -114.470 Base-Backbone interact. energy: -0.554 local terms energy: -122.185443 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -376.514396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.514396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.567439 (E_RNA) where: Base-Base interactions energy: -257.194 where: short stacking energy: -114.926 Base-Backbone interact. energy: -0.280 local terms energy: -119.093761 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -369.302786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.302786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.421783 (E_RNA) where: Base-Base interactions energy: -250.979 where: short stacking energy: -114.460 Base-Backbone interact. energy: -0.290 local terms energy: -118.152992 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -33.577 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: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -369.468725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.468725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.825988 (E_RNA) where: Base-Base interactions energy: -255.321 where: short stacking energy: -119.703 Base-Backbone interact. energy: 0.849 local terms energy: -115.354354 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -38.224 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: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -362.331893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.331893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.607568 (E_RNA) where: Base-Base interactions energy: -255.939 where: short stacking energy: -110.334 Base-Backbone interact. energy: -0.064 local terms energy: -106.604764 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -356.960650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.960650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.602863 (E_RNA) where: Base-Base interactions energy: -241.106 where: short stacking energy: -111.125 Base-Backbone interact. energy: -0.003 local terms energy: -116.493806 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -31.908 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: 192 Temperature: 1.250000 Total energy: -333.079397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.079397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.595265 (E_RNA) where: Base-Base interactions energy: -230.227 where: short stacking energy: -101.593 Base-Backbone interact. energy: -0.070 local terms energy: -103.298539 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -28.374 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: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -318.482657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.482657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.977034 (E_RNA) where: Base-Base interactions energy: -224.869 where: short stacking energy: -95.956 Base-Backbone interact. energy: -0.295 local terms energy: -93.813502 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -30.172 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: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -320.038480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.038480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.184073 (E_RNA) where: Base-Base interactions energy: -227.288 where: short stacking energy: -101.889 Base-Backbone interact. energy: -0.361 local terms energy: -92.535472 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -28.554 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: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -394.067582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.067582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.379623 (E_RNA) where: Base-Base interactions energy: -261.713 where: short stacking energy: -119.038 Base-Backbone interact. energy: -0.673 local terms energy: -131.993467 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -389.938712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.938712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.212886 (E_RNA) where: Base-Base interactions energy: -268.219 where: short stacking energy: -121.621 Base-Backbone interact. energy: -0.031 local terms energy: -121.963371 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -370.284346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.284346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.484975 (E_RNA) where: Base-Base interactions energy: -247.282 where: short stacking energy: -108.282 Base-Backbone interact. energy: 1.369 local terms energy: -124.571882 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -34.250 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: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -372.153914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.153914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.328452 (E_RNA) where: Base-Base interactions energy: -262.952 where: short stacking energy: -102.240 Base-Backbone interact. energy: -0.011 local terms energy: -109.365945 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -35.643 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: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -375.610472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.610472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.725270 (E_RNA) where: Base-Base interactions energy: -249.941 where: short stacking energy: -113.329 Base-Backbone interact. energy: -0.041 local terms energy: -125.743941 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -361.384900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.384900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.037512 (E_RNA) where: Base-Base interactions energy: -245.225 where: short stacking energy: -109.906 Base-Backbone interact. energy: -0.818 local terms energy: -115.994496 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -34.860 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: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -352.913770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.913770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.313446 (E_RNA) where: Base-Base interactions energy: -243.515 where: short stacking energy: -99.175 Base-Backbone interact. energy: -0.044 local terms energy: -109.754647 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -28.222 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: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -335.375470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.375470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.571919 (E_RNA) where: Base-Base interactions energy: -230.866 where: short stacking energy: -99.649 Base-Backbone interact. energy: -0.378 local terms energy: -104.328432 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -29.542 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: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -344.374461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.374461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.584211 (E_RNA) where: Base-Base interactions energy: -241.894 where: short stacking energy: -102.815 Base-Backbone interact. energy: -0.001 local terms energy: -102.689055 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -30.338 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: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -325.322779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.322779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.256836 (E_RNA) where: Base-Base interactions energy: -222.881 where: short stacking energy: -97.956 Base-Backbone interact. energy: 0.850 local terms energy: -105.225441 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -397.745477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.745477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.928527 (E_RNA) where: Base-Base interactions energy: -270.421 where: short stacking energy: -123.175 Base-Backbone interact. energy: -0.023 local terms energy: -127.484904 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -386.206604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.206604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.291526 (E_RNA) where: Base-Base interactions energy: -254.368 where: short stacking energy: -118.014 Base-Backbone interact. energy: -0.027 local terms energy: -131.896744 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -369.516022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.516022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.731459 (E_RNA) where: Base-Base interactions energy: -253.872 where: short stacking energy: -114.802 Base-Backbone interact. energy: -0.099 local terms energy: -115.760351 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -32.313 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: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -369.149852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.149852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.409223 (E_RNA) where: Base-Base interactions energy: -257.838 where: short stacking energy: -109.992 Base-Backbone interact. energy: 1.981 local terms energy: -113.552528 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -362.512428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.512428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.582895 (E_RNA) where: Base-Base interactions energy: -249.149 where: short stacking energy: -106.585 Base-Backbone interact. energy: -0.088 local terms energy: -113.345900 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -351.253592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.253592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.512199 (E_RNA) where: Base-Base interactions energy: -240.873 where: short stacking energy: -108.701 Base-Backbone interact. energy: -0.642 local terms energy: -109.997327 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -31.448 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: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -345.614654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.614654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.767191 (E_RNA) where: Base-Base interactions energy: -243.254 where: short stacking energy: -105.519 Base-Backbone interact. energy: -0.011 local terms energy: -102.501979 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -346.878683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.878683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.273299 (E_RNA) where: Base-Base interactions energy: -235.342 where: short stacking energy: -107.526 Base-Backbone interact. energy: -0.009 local terms energy: -111.922812 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -33.281 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: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -332.781371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.781371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.871701 (E_RNA) where: Base-Base interactions energy: -233.951 where: short stacking energy: -93.274 Base-Backbone interact. energy: -0.004 local terms energy: -98.916705 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -321.696329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.696329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.094377 (E_RNA) where: Base-Base interactions energy: -231.569 where: short stacking energy: -102.671 Base-Backbone interact. energy: -0.870 local terms energy: -89.655598 where: bonds (distance) C4'-P energy: -3.842 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -29.491 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: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -386.126424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.126424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.162915 (E_RNA) where: Base-Base interactions energy: -264.496 where: short stacking energy: -114.865 Base-Backbone interact. energy: -0.000 local terms energy: -121.666509 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -35.764 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: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -395.648021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.648021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.770076 (E_RNA) where: Base-Base interactions energy: -267.885 where: short stacking energy: -126.557 Base-Backbone interact. energy: -0.012 local terms energy: -127.872236 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -36.510 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: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -377.629494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.629494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.025846 (E_RNA) where: Base-Base interactions energy: -254.127 where: short stacking energy: -116.310 Base-Backbone interact. energy: -0.877 local terms energy: -123.021349 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -35.936 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: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -365.421852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.421852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.860682 (E_RNA) where: Base-Base interactions energy: -250.609 where: short stacking energy: -113.117 Base-Backbone interact. energy: -0.176 local terms energy: -115.075485 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -365.533532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.533532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.709833 (E_RNA) where: Base-Base interactions energy: -249.044 where: short stacking energy: -116.789 Base-Backbone interact. energy: -0.436 local terms energy: -116.229210 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -361.446661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.446661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.644828 (E_RNA) where: Base-Base interactions energy: -247.045 where: short stacking energy: -110.568 Base-Backbone interact. energy: -0.013 local terms energy: -114.587571 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -31.547 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: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -338.904284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.904284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.045777 (E_RNA) where: Base-Base interactions energy: -229.646 where: short stacking energy: -101.194 Base-Backbone interact. energy: -0.305 local terms energy: -109.094659 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -355.017606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.017606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.387564 (E_RNA) where: Base-Base interactions energy: -240.763 where: short stacking energy: -106.406 Base-Backbone interact. energy: -0.343 local terms energy: -114.281752 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -35.799 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: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -328.790353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.790353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.881056 (E_RNA) where: Base-Base interactions energy: -230.762 where: short stacking energy: -94.290 Base-Backbone interact. energy: -1.021 local terms energy: -97.097680 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -312.320896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.320896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.701903 (E_RNA) where: Base-Base interactions energy: -208.765 where: short stacking energy: -83.271 Base-Backbone interact. energy: -0.025 local terms energy: -103.911473 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -391.709407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.709407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.886687 (E_RNA) where: Base-Base interactions energy: -268.858 where: short stacking energy: -124.347 Base-Backbone interact. energy: -0.043 local terms energy: -122.985748 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -376.769925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.769925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.074754 (E_RNA) where: Base-Base interactions energy: -248.151 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.000 local terms energy: -128.923073 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -378.544894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.544894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.616130 (E_RNA) where: Base-Base interactions energy: -257.045 where: short stacking energy: -114.110 Base-Backbone interact. energy: -0.156 local terms energy: -121.415663 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -371.692271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.692271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.722540 (E_RNA) where: Base-Base interactions energy: -267.713 where: short stacking energy: -113.141 Base-Backbone interact. energy: -0.103 local terms energy: -103.906632 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -366.924152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.924152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.290604 (E_RNA) where: Base-Base interactions energy: -253.661 where: short stacking energy: -106.461 Base-Backbone interact. energy: -0.268 local terms energy: -113.361625 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -36.462 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: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -351.312825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.312825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.684304 (E_RNA) where: Base-Base interactions energy: -241.606 where: short stacking energy: -108.910 Base-Backbone interact. energy: -0.020 local terms energy: -110.058645 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -34.429 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: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -336.776475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.776475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.982888 (E_RNA) where: Base-Base interactions energy: -231.723 where: short stacking energy: -100.895 Base-Backbone interact. energy: 3.168 local terms energy: -108.427956 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -28.078 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -338.120055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.120055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.302761 (E_RNA) where: Base-Base interactions energy: -228.016 where: short stacking energy: -100.390 Base-Backbone interact. energy: -0.132 local terms energy: -110.154745 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -29.967 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: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -342.559911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.559911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.830515 (E_RNA) where: Base-Base interactions energy: -230.151 where: short stacking energy: -108.862 Base-Backbone interact. energy: -0.028 local terms energy: -112.652348 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -31.498 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: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -344.693154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.693154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.884158 (E_RNA) where: Base-Base interactions energy: -238.968 where: short stacking energy: -104.310 Base-Backbone interact. energy: -0.083 local terms energy: -105.832331 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -391.048303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.048303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.117409 (E_RNA) where: Base-Base interactions energy: -267.262 where: short stacking energy: -116.951 Base-Backbone interact. energy: -0.044 local terms energy: -123.811312 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -36.459 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: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -388.173798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.173798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.231802 (E_RNA) where: Base-Base interactions energy: -261.643 where: short stacking energy: -114.397 Base-Backbone interact. energy: -0.721 local terms energy: -125.868240 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -379.361673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.361673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.495617 (E_RNA) where: Base-Base interactions energy: -259.971 where: short stacking energy: -116.762 Base-Backbone interact. energy: -0.181 local terms energy: -119.343877 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -365.079253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.079253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.281150 (E_RNA) where: Base-Base interactions energy: -254.041 where: short stacking energy: -104.077 Base-Backbone interact. energy: 2.149 local terms energy: -113.388226 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -377.047494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.047494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.381062 (E_RNA) where: Base-Base interactions energy: -249.893 where: short stacking energy: -117.562 Base-Backbone interact. energy: 0.132 local terms energy: -127.619285 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -31.127 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -353.896916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.896916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.096517 (E_RNA) where: Base-Base interactions energy: -243.180 where: short stacking energy: -112.988 Base-Backbone interact. energy: 1.369 local terms energy: -112.284969 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -351.834622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.834622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.212631 (E_RNA) where: Base-Base interactions energy: -247.307 where: short stacking energy: -107.271 Base-Backbone interact. energy: -0.416 local terms energy: -104.490458 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -349.138459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.138459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.566424 (E_RNA) where: Base-Base interactions energy: -239.801 where: short stacking energy: -102.276 Base-Backbone interact. energy: -0.283 local terms energy: -109.483033 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -30.583 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: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -334.300421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.300421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.950195 (E_RNA) where: Base-Base interactions energy: -236.986 where: short stacking energy: -101.605 Base-Backbone interact. energy: -0.155 local terms energy: -97.809066 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -27.447 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: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -283.403500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.403500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.008428 (E_RNA) where: Base-Base interactions energy: -197.323 where: short stacking energy: -77.051 Base-Backbone interact. energy: -0.116 local terms energy: -87.569489 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -377.783218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.783218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.081031 (E_RNA) where: Base-Base interactions energy: -262.619 where: short stacking energy: -114.638 Base-Backbone interact. energy: -0.189 local terms energy: -115.273267 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -31.305 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: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -383.067992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.067992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.349931 (E_RNA) where: Base-Base interactions energy: -263.493 where: short stacking energy: -113.007 Base-Backbone interact. energy: 0.034 local terms energy: -119.891370 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -37.308 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: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -372.067493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.067493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.196927 (E_RNA) where: Base-Base interactions energy: -252.590 where: short stacking energy: -111.365 Base-Backbone interact. energy: -0.066 local terms energy: -119.540857 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -363.646673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.646673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.699845 (E_RNA) where: Base-Base interactions energy: -249.552 where: short stacking energy: -106.097 Base-Backbone interact. energy: -0.361 local terms energy: -113.786616 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -359.781537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.781537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.866283 (E_RNA) where: Base-Base interactions energy: -242.755 where: short stacking energy: -106.646 Base-Backbone interact. energy: -1.198 local terms energy: -115.912950 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -362.336994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.336994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.775314 (E_RNA) where: Base-Base interactions energy: -256.378 where: short stacking energy: -117.881 Base-Backbone interact. energy: -0.855 local terms energy: -105.541975 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -364.794289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.794289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.000401 (E_RNA) where: Base-Base interactions energy: -244.403 where: short stacking energy: -108.032 Base-Backbone interact. energy: 1.033 local terms energy: -121.630116 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -337.233465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.233465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.756010 (E_RNA) where: Base-Base interactions energy: -222.993 where: short stacking energy: -100.488 Base-Backbone interact. energy: -0.006 local terms energy: -114.757562 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -32.123 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: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -327.111500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.111500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.586634 (E_RNA) where: Base-Base interactions energy: -226.686 where: short stacking energy: -99.566 Base-Backbone interact. energy: -1.292 local terms energy: -99.608020 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -30.202 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: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -316.271811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.271811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.474607 (E_RNA) where: Base-Base interactions energy: -224.970 where: short stacking energy: -100.608 Base-Backbone interact. energy: -0.068 local terms energy: -91.436008 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -398.240237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.240237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.275483 (E_RNA) where: Base-Base interactions energy: -268.917 where: short stacking energy: -118.657 Base-Backbone interact. energy: -0.605 local terms energy: -128.753409 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -374.890551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.890551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.033559 (E_RNA) where: Base-Base interactions energy: -253.276 where: short stacking energy: -106.040 Base-Backbone interact. energy: -0.273 local terms energy: -121.484097 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -373.976258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.976258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.062664 (E_RNA) where: Base-Base interactions energy: -256.572 where: short stacking energy: -111.683 Base-Backbone interact. energy: -0.324 local terms energy: -117.167500 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -370.078800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.078800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.111145 (E_RNA) where: Base-Base interactions energy: -258.126 where: short stacking energy: -113.538 Base-Backbone interact. energy: -0.020 local terms energy: -111.965436 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -33.555 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: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -363.116805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.116805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.488550 (E_RNA) where: Base-Base interactions energy: -246.092 where: short stacking energy: -110.947 Base-Backbone interact. energy: -0.626 local terms energy: -116.771068 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -365.309099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.309099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.415406 (E_RNA) where: Base-Base interactions energy: -248.643 where: short stacking energy: -110.933 Base-Backbone interact. energy: -0.004 local terms energy: -116.768673 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -350.407561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.407561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.685641 (E_RNA) where: Base-Base interactions energy: -231.117 where: short stacking energy: -94.929 Base-Backbone interact. energy: -0.311 local terms energy: -119.257591 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -31.981 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: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -351.603525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.603525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.946188 (E_RNA) where: Base-Base interactions energy: -241.335 where: short stacking energy: -100.337 Base-Backbone interact. energy: -0.271 local terms energy: -110.340505 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -338.481041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.481041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.644319 (E_RNA) where: Base-Base interactions energy: -230.689 where: short stacking energy: -98.855 Base-Backbone interact. energy: -0.001 local terms energy: -107.953995 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -317.197841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.197841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.119552 (E_RNA) where: Base-Base interactions energy: -218.595 where: short stacking energy: -93.142 Base-Backbone interact. energy: -0.100 local terms energy: -99.424351 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -393.515242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.515242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.790002 (E_RNA) where: Base-Base interactions energy: -258.430 where: short stacking energy: -109.299 Base-Backbone interact. energy: -0.004 local terms energy: -135.356409 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -37.868 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: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -377.690977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.690977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.716880 (E_RNA) where: Base-Base interactions energy: -259.112 where: short stacking energy: -108.711 Base-Backbone interact. energy: -0.117 local terms energy: -118.488556 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -368.039211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.039211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.755772 (E_RNA) where: Base-Base interactions energy: -258.071 where: short stacking energy: -120.628 Base-Backbone interact. energy: -0.016 local terms energy: -110.667982 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -35.516 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: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -365.375397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.375397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.681192 (E_RNA) where: Base-Base interactions energy: -252.710 where: short stacking energy: -110.435 Base-Backbone interact. energy: -0.004 local terms energy: -112.967163 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -358.660661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.660661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.000510 (E_RNA) where: Base-Base interactions energy: -242.181 where: short stacking energy: -108.586 Base-Backbone interact. energy: 0.573 local terms energy: -117.392020 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -31.935 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -343.790964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.790964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.935971 (E_RNA) where: Base-Base interactions energy: -223.318 where: short stacking energy: -98.324 Base-Backbone interact. energy: -0.114 local terms energy: -120.504660 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -31.731 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: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -357.685520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.685520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.911264 (E_RNA) where: Base-Base interactions energy: -246.163 where: short stacking energy: -107.625 Base-Backbone interact. energy: -0.103 local terms energy: -111.645148 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -33.341 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: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -351.590095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.590095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.921368 (E_RNA) where: Base-Base interactions energy: -239.732 where: short stacking energy: -112.129 Base-Backbone interact. energy: -0.030 local terms energy: -112.159594 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -34.554 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: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -326.510659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.510659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.917959 (E_RNA) where: Base-Base interactions energy: -235.241 where: short stacking energy: -96.148 Base-Backbone interact. energy: 0.515 local terms energy: -92.191594 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -24.394 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: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -322.194202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.194202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.801455 (E_RNA) where: Base-Base interactions energy: -218.868 where: short stacking energy: -90.879 Base-Backbone interact. energy: -0.737 local terms energy: -103.196434 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -30.950 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: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -394.917088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.917088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.182098 (E_RNA) where: Base-Base interactions energy: -266.984 where: short stacking energy: -120.798 Base-Backbone interact. energy: -0.886 local terms energy: -127.312115 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -37.600 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: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -394.201243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.201243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.517140 (E_RNA) where: Base-Base interactions energy: -272.619 where: short stacking energy: -117.566 Base-Backbone interact. energy: 0.558 local terms energy: -122.456113 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -377.762169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.762169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.812530 (E_RNA) where: Base-Base interactions energy: -262.271 where: short stacking energy: -113.426 Base-Backbone interact. energy: -0.730 local terms energy: -114.811780 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -384.072465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.072465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.142493 (E_RNA) where: Base-Base interactions energy: -266.932 where: short stacking energy: -128.826 Base-Backbone interact. energy: -0.010 local terms energy: -117.200136 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -353.194624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.194624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.384185 (E_RNA) where: Base-Base interactions energy: -232.783 where: short stacking energy: -106.747 Base-Backbone interact. energy: -0.002 local terms energy: -120.599155 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -34.876 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: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -352.215926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.215926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.341403 (E_RNA) where: Base-Base interactions energy: -244.648 where: short stacking energy: -110.898 Base-Backbone interact. energy: -0.011 local terms energy: -107.682084 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -343.752625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.752625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.994209 (E_RNA) where: Base-Base interactions energy: -232.861 where: short stacking energy: -104.500 Base-Backbone interact. energy: -0.099 local terms energy: -111.034154 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -34.757 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: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -326.265018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.265018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.929682 (E_RNA) where: Base-Base interactions energy: -231.067 where: short stacking energy: -96.552 Base-Backbone interact. energy: 0.027 local terms energy: -95.889245 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -25.418 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: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -337.170791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.170791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.657843 (E_RNA) where: Base-Base interactions energy: -227.697 where: short stacking energy: -96.876 Base-Backbone interact. energy: -0.101 local terms energy: -109.860359 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -346.011493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.011493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.121230 (E_RNA) where: Base-Base interactions energy: -236.014 where: short stacking energy: -101.161 Base-Backbone interact. energy: -0.028 local terms energy: -110.079155 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -31.942 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: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -384.773277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.773277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.375260 (E_RNA) where: Base-Base interactions energy: -269.526 where: short stacking energy: -117.979 Base-Backbone interact. energy: -0.271 local terms energy: -115.579060 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -392.812797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.812797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.992767 (E_RNA) where: Base-Base interactions energy: -265.931 where: short stacking energy: -113.460 Base-Backbone interact. energy: -0.283 local terms energy: -126.778446 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -33.768 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: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -386.116124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.116124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.688602 (E_RNA) where: Base-Base interactions energy: -264.571 where: short stacking energy: -124.053 Base-Backbone interact. energy: -0.010 local terms energy: -122.107238 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -38.509 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: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -378.387432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.387432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.459525 (E_RNA) where: Base-Base interactions energy: -259.491 where: short stacking energy: -113.030 Base-Backbone interact. energy: -0.238 local terms energy: -118.729974 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -35.467 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: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -359.055154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.055154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.615699 (E_RNA) where: Base-Base interactions energy: -234.940 where: short stacking energy: -104.475 Base-Backbone interact. energy: -0.282 local terms energy: -124.394112 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -30.455 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: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -349.042803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.042803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.441534 (E_RNA) where: Base-Base interactions energy: -238.284 where: short stacking energy: -100.701 Base-Backbone interact. energy: -0.285 local terms energy: -110.872109 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -32.500 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: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -356.766697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.766697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.975630 (E_RNA) where: Base-Base interactions energy: -241.820 where: short stacking energy: -106.044 Base-Backbone interact. energy: -0.023 local terms energy: -115.132853 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -330.841978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.841978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.221914 (E_RNA) where: Base-Base interactions energy: -239.243 where: short stacking energy: -108.097 Base-Backbone interact. energy: -0.029 local terms energy: -91.949877 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -30.651 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: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -333.547820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.547820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.753528 (E_RNA) where: Base-Base interactions energy: -234.495 where: short stacking energy: -103.843 Base-Backbone interact. energy: -0.101 local terms energy: -99.157547 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -28.971 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -320.592353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.592353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.217175 (E_RNA) where: Base-Base interactions energy: -221.598 where: short stacking energy: -96.451 Base-Backbone interact. energy: -0.536 local terms energy: -99.082646 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -32.332 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: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -390.972608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.972608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.077401 (E_RNA) where: Base-Base interactions energy: -275.761 where: short stacking energy: -123.278 Base-Backbone interact. energy: -0.005 local terms energy: -115.311440 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -34.591 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: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -392.925224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.925224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.262297 (E_RNA) where: Base-Base interactions energy: -270.007 where: short stacking energy: -125.962 Base-Backbone interact. energy: -0.001 local terms energy: -123.254690 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -378.253789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.253789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.772555 (E_RNA) where: Base-Base interactions energy: -255.637 where: short stacking energy: -109.899 Base-Backbone interact. energy: -0.174 local terms energy: -122.961653 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -32.786 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: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -375.436761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.436761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.512930 (E_RNA) where: Base-Base interactions energy: -256.104 where: short stacking energy: -117.323 Base-Backbone interact. energy: -0.039 local terms energy: -119.369187 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -35.758 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: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -359.819402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.819402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.918169 (E_RNA) where: Base-Base interactions energy: -245.152 where: short stacking energy: -112.834 Base-Backbone interact. energy: -0.020 local terms energy: -114.746098 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -354.428246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.428246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.453656 (E_RNA) where: Base-Base interactions energy: -246.774 where: short stacking energy: -104.319 Base-Backbone interact. energy: -0.135 local terms energy: -107.544326 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -33.093 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: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -340.228995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.228995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.413528 (E_RNA) where: Base-Base interactions energy: -230.551 where: short stacking energy: -101.795 Base-Backbone interact. energy: -0.102 local terms energy: -109.760845 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -354.895045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.895045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.095474 (E_RNA) where: Base-Base interactions energy: -236.759 where: short stacking energy: -100.905 Base-Backbone interact. energy: -0.406 local terms energy: -117.930549 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -31.809 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: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -334.667013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.667013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.881239 (E_RNA) where: Base-Base interactions energy: -229.656 where: short stacking energy: -95.282 Base-Backbone interact. energy: -0.014 local terms energy: -105.211516 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -307.361862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.361862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.589940 (E_RNA) where: Base-Base interactions energy: -220.016 where: short stacking energy: -94.120 Base-Backbone interact. energy: 0.184 local terms energy: -87.758104 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -6.687 tors. eta vs tors. theta energy: -26.685 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: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -397.711281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.711281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.720869 (E_RNA) where: Base-Base interactions energy: -273.567 where: short stacking energy: -124.744 Base-Backbone interact. energy: -0.038 local terms energy: -124.115208 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -379.189241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.189241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.554659 (E_RNA) where: Base-Base interactions energy: -259.935 where: short stacking energy: -115.443 Base-Backbone interact. energy: -0.065 local terms energy: -119.553907 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -389.845779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.845779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.046852 (E_RNA) where: Base-Base interactions energy: -260.455 where: short stacking energy: -120.200 Base-Backbone interact. energy: -0.015 local terms energy: -129.577090 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -37.491 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: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -363.720911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.720911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.788177 (E_RNA) where: Base-Base interactions energy: -244.631 where: short stacking energy: -107.632 Base-Backbone interact. energy: -0.000 local terms energy: -119.157241 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -358.641974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.641974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.867944 (E_RNA) where: Base-Base interactions energy: -248.932 where: short stacking energy: -118.177 Base-Backbone interact. energy: -0.026 local terms energy: -109.910064 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -35.173 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: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -357.308888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.308888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.681976 (E_RNA) where: Base-Base interactions energy: -243.965 where: short stacking energy: -99.595 Base-Backbone interact. energy: -0.126 local terms energy: -113.591295 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -343.786876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.786876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.796075 (E_RNA) where: Base-Base interactions energy: -242.257 where: short stacking energy: -103.111 Base-Backbone interact. energy: -0.305 local terms energy: -101.233887 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -345.143916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.143916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.419714 (E_RNA) where: Base-Base interactions energy: -237.539 where: short stacking energy: -104.647 Base-Backbone interact. energy: -0.093 local terms energy: -107.787132 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -338.647251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.647251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.932647 (E_RNA) where: Base-Base interactions energy: -232.696 where: short stacking energy: -102.107 Base-Backbone interact. energy: -0.670 local terms energy: -105.566392 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -314.451734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.451734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.612703 (E_RNA) where: Base-Base interactions energy: -209.228 where: short stacking energy: -89.566 Base-Backbone interact. energy: -0.029 local terms energy: -105.356089 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -395.492932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.492932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.811111 (E_RNA) where: Base-Base interactions energy: -268.434 where: short stacking energy: -122.736 Base-Backbone interact. energy: -0.616 local terms energy: -126.761286 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -385.929918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.929918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.961654 (E_RNA) where: Base-Base interactions energy: -257.786 where: short stacking energy: -114.333 Base-Backbone interact. energy: -0.494 local terms energy: -127.680852 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -371.143847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.143847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.453522 (E_RNA) where: Base-Base interactions energy: -251.256 where: short stacking energy: -107.926 Base-Backbone interact. energy: 0.482 local terms energy: -120.680124 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -28.180 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: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -370.896677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.896677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.149920 (E_RNA) where: Base-Base interactions energy: -249.567 where: short stacking energy: -113.283 Base-Backbone interact. energy: -0.990 local terms energy: -120.592223 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -38.244 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: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -364.499022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.499022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.959858 (E_RNA) where: Base-Base interactions energy: -250.340 where: short stacking energy: -115.761 Base-Backbone interact. energy: -0.114 local terms energy: -114.505941 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -358.516041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.516041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.699353 (E_RNA) where: Base-Base interactions energy: -255.533 where: short stacking energy: -115.321 Base-Backbone interact. energy: -0.700 local terms energy: -102.466104 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -11.091 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -33.330 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: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -363.768656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.768656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.560310 (E_RNA) where: Base-Base interactions energy: -245.722 where: short stacking energy: -107.769 Base-Backbone interact. energy: -0.001 local terms energy: -118.837898 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -36.918 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: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -342.907996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.907996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.967334 (E_RNA) where: Base-Base interactions energy: -244.920 where: short stacking energy: -104.890 Base-Backbone interact. energy: -0.734 local terms energy: -97.313942 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -321.569579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.569579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.938050 (E_RNA) where: Base-Base interactions energy: -215.832 where: short stacking energy: -92.358 Base-Backbone interact. energy: -0.260 local terms energy: -105.845986 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -322.328180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.328180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.514416 (E_RNA) where: Base-Base interactions energy: -231.620 where: short stacking energy: -100.911 Base-Backbone interact. energy: -0.176 local terms energy: -91.718671 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -8.553 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -390.858873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.858873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.112891 (E_RNA) where: Base-Base interactions energy: -261.351 where: short stacking energy: -120.283 Base-Backbone interact. energy: -0.044 local terms energy: -129.717349 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -36.376 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: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -392.435477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.435477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.615391 (E_RNA) where: Base-Base interactions energy: -260.311 where: short stacking energy: -117.481 Base-Backbone interact. energy: -1.317 local terms energy: -130.987956 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -38.423 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: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -368.243025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.243025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.372501 (E_RNA) where: Base-Base interactions energy: -253.132 where: short stacking energy: -108.861 Base-Backbone interact. energy: -0.168 local terms energy: -115.072773 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -369.306553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.306553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.508907 (E_RNA) where: Base-Base interactions energy: -254.056 where: short stacking energy: -117.740 Base-Backbone interact. energy: -0.020 local terms energy: -115.432539 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -370.750583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.750583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.823987 (E_RNA) where: Base-Base interactions energy: -255.206 where: short stacking energy: -117.994 Base-Backbone interact. energy: -0.263 local terms energy: -115.354982 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -36.001 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: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -367.012941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.012941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.694280 (E_RNA) where: Base-Base interactions energy: -242.000 where: short stacking energy: -116.060 Base-Backbone interact. energy: -0.188 local terms energy: -125.506492 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -37.641 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: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -338.175595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.175595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.527546 (E_RNA) where: Base-Base interactions energy: -238.362 where: short stacking energy: -103.448 Base-Backbone interact. energy: -0.026 local terms energy: -100.139155 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -33.565 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: 206 Temperature: 1.250000 Total energy: -336.520399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.520399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.254696 (E_RNA) where: Base-Base interactions energy: -234.104 where: short stacking energy: -101.370 Base-Backbone interact. energy: -0.612 local terms energy: -102.538579 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -34.068 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: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -323.705801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.705801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.204019 (E_RNA) where: Base-Base interactions energy: -219.741 where: short stacking energy: -95.452 Base-Backbone interact. energy: -0.521 local terms energy: -103.942624 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -26.277 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: 206 Temperature: 1.350000 Total energy: -318.177155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.177155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.491398 (E_RNA) where: Base-Base interactions energy: -217.070 where: short stacking energy: -91.145 Base-Backbone interact. energy: -0.600 local terms energy: -100.821186 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -393.740489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.740489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.013060 (E_RNA) where: Base-Base interactions energy: -261.789 where: short stacking energy: -127.083 Base-Backbone interact. energy: -0.183 local terms energy: -132.041289 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -38.123 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: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -385.484587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.484587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.733992 (E_RNA) where: Base-Base interactions energy: -257.137 where: short stacking energy: -118.798 Base-Backbone interact. energy: -1.298 local terms energy: -127.299872 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -382.698792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.698792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.837259 (E_RNA) where: Base-Base interactions energy: -256.379 where: short stacking energy: -113.559 Base-Backbone interact. energy: -0.043 local terms energy: -126.415443 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -32.874 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: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -374.743302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.743302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.865150 (E_RNA) where: Base-Base interactions energy: -255.705 where: short stacking energy: -117.185 Base-Backbone interact. energy: -0.070 local terms energy: -119.090144 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -35.342 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: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -369.438862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.438862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.583093 (E_RNA) where: Base-Base interactions energy: -255.579 where: short stacking energy: -110.084 Base-Backbone interact. energy: -0.045 local terms energy: -113.959162 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -344.417306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.417306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.630056 (E_RNA) where: Base-Base interactions energy: -239.749 where: short stacking energy: -109.314 Base-Backbone interact. energy: -0.625 local terms energy: -104.256292 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -32.203 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -350.994398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.994398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.406320 (E_RNA) where: Base-Base interactions energy: -249.375 where: short stacking energy: -114.086 Base-Backbone interact. energy: 2.924 local terms energy: -104.954759 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -338.848541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.848541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.109827 (E_RNA) where: Base-Base interactions energy: -230.984 where: short stacking energy: -90.019 Base-Backbone interact. energy: -0.002 local terms energy: -108.123919 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -30.025 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: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -323.021458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.021458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.058425 (E_RNA) where: Base-Base interactions energy: -225.295 where: short stacking energy: -96.988 Base-Backbone interact. energy: -0.094 local terms energy: -97.669916 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -11.322 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -335.409329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.409329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.510760 (E_RNA) where: Base-Base interactions energy: -232.826 where: short stacking energy: -101.270 Base-Backbone interact. energy: -0.285 local terms energy: -102.399945 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -388.034436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.034436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.108759 (E_RNA) where: Base-Base interactions energy: -269.275 where: short stacking energy: -119.810 Base-Backbone interact. energy: -0.779 local terms energy: -118.055256 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -383.832871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.832871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.091702 (E_RNA) where: Base-Base interactions energy: -260.605 where: short stacking energy: -114.077 Base-Backbone interact. energy: -0.002 local terms energy: -123.484593 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -377.800061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.800061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.810488 (E_RNA) where: Base-Base interactions energy: -258.312 where: short stacking energy: -112.237 Base-Backbone interact. energy: -0.353 local terms energy: -119.145137 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -379.858886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.858886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.185475 (E_RNA) where: Base-Base interactions energy: -258.093 where: short stacking energy: -116.908 Base-Backbone interact. energy: -0.311 local terms energy: -121.781179 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -35.952 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: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -359.351302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.351302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.640171 (E_RNA) where: Base-Base interactions energy: -247.041 where: short stacking energy: -111.249 Base-Backbone interact. energy: -0.093 local terms energy: -112.505808 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -349.961572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.961572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.533962 (E_RNA) where: Base-Base interactions energy: -234.521 where: short stacking energy: -102.102 Base-Backbone interact. energy: -0.670 local terms energy: -115.343745 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -35.364 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: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -353.942635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.942635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.148159 (E_RNA) where: Base-Base interactions energy: -239.744 where: short stacking energy: -104.720 Base-Backbone interact. energy: -0.047 local terms energy: -114.356953 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -329.609075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.609075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.718600 (E_RNA) where: Base-Base interactions energy: -220.038 where: short stacking energy: -94.147 Base-Backbone interact. energy: -0.718 local terms energy: -108.962881 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -323.775418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.775418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.600080 (E_RNA) where: Base-Base interactions energy: -222.601 where: short stacking energy: -94.148 Base-Backbone interact. energy: -0.162 local terms energy: -101.836724 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -27.899 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: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -323.598256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.598256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.964080 (E_RNA) where: Base-Base interactions energy: -228.408 where: short stacking energy: -99.708 Base-Backbone interact. energy: -0.027 local terms energy: -95.529391 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -389.093173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.093173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.189654 (E_RNA) where: Base-Base interactions energy: -262.777 where: short stacking energy: -120.796 Base-Backbone interact. energy: -1.462 local terms energy: -124.950450 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -35.998 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: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -393.592102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.592102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.791460 (E_RNA) where: Base-Base interactions energy: -268.680 where: short stacking energy: -124.051 Base-Backbone interact. energy: -0.465 local terms energy: -124.647008 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -35.592 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: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -371.961639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.961639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.251464 (E_RNA) where: Base-Base interactions energy: -252.257 where: short stacking energy: -109.099 Base-Backbone interact. energy: -0.181 local terms energy: -119.813622 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -381.550024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.550024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.658471 (E_RNA) where: Base-Base interactions energy: -261.143 where: short stacking energy: -121.608 Base-Backbone interact. energy: -0.299 local terms energy: -120.217158 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -360.138532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.138532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.498879 (E_RNA) where: Base-Base interactions energy: -239.343 where: short stacking energy: -104.457 Base-Backbone interact. energy: -0.076 local terms energy: -121.079978 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -363.032267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.032267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.279564 (E_RNA) where: Base-Base interactions energy: -247.894 where: short stacking energy: -107.854 Base-Backbone interact. energy: -0.080 local terms energy: -115.305635 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -32.714 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: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -344.604353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.604353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.691961 (E_RNA) where: Base-Base interactions energy: -241.580 where: short stacking energy: -101.993 Base-Backbone interact. energy: -0.122 local terms energy: -102.990182 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -342.985722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.985722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.544884 (E_RNA) where: Base-Base interactions energy: -231.870 where: short stacking energy: -110.730 Base-Backbone interact. energy: 0.860 local terms energy: -112.534786 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -32.046 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: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -332.355246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.355246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.604994 (E_RNA) where: Base-Base interactions energy: -237.726 where: short stacking energy: -96.679 Base-Backbone interact. energy: -0.218 local terms energy: -94.661437 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -319.561606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.561606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.624671 (E_RNA) where: Base-Base interactions energy: -213.341 where: short stacking energy: -90.751 Base-Backbone interact. energy: -0.045 local terms energy: -106.239069 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -394.899630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.899630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.186982 (E_RNA) where: Base-Base interactions energy: -268.182 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.809 local terms energy: -126.195157 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -389.459148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.459148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.617464 (E_RNA) where: Base-Base interactions energy: -265.014 where: short stacking energy: -117.223 Base-Backbone interact. energy: -0.091 local terms energy: -124.512893 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -378.652390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.652390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.130791 (E_RNA) where: Base-Base interactions energy: -258.495 where: short stacking energy: -107.664 Base-Backbone interact. energy: -0.310 local terms energy: -120.325859 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -371.782031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.782031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.176442 (E_RNA) where: Base-Base interactions energy: -251.977 where: short stacking energy: -107.882 Base-Backbone interact. energy: -0.083 local terms energy: -120.116092 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -28.611 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: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -354.891714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.891714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.946620 (E_RNA) where: Base-Base interactions energy: -238.239 where: short stacking energy: -104.072 Base-Backbone interact. energy: -0.291 local terms energy: -116.417035 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -353.515281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.515281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.740952 (E_RNA) where: Base-Base interactions energy: -236.889 where: short stacking energy: -110.657 Base-Backbone interact. energy: -0.034 local terms energy: -116.818281 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -366.002982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.002982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.243490 (E_RNA) where: Base-Base interactions energy: -240.436 where: short stacking energy: -110.835 Base-Backbone interact. energy: -0.259 local terms energy: -125.549002 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -356.478626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.478626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.739601 (E_RNA) where: Base-Base interactions energy: -244.322 where: short stacking energy: -118.638 Base-Backbone interact. energy: -0.002 local terms energy: -112.415722 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -33.705 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: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -324.906191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.906191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.043761 (E_RNA) where: Base-Base interactions energy: -219.555 where: short stacking energy: -97.182 Base-Backbone interact. energy: -0.368 local terms energy: -105.120546 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -327.072919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.072919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.791811 (E_RNA) where: Base-Base interactions energy: -218.197 where: short stacking energy: -97.076 Base-Backbone interact. energy: -0.116 local terms energy: -109.479001 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -30.872 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: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -396.774666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.774666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.252511 (E_RNA) where: Base-Base interactions energy: -274.393 where: short stacking energy: -122.060 Base-Backbone interact. energy: 0.221 local terms energy: -123.080467 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -385.256645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.256645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.451270 (E_RNA) where: Base-Base interactions energy: -263.291 where: short stacking energy: -119.773 Base-Backbone interact. energy: -0.067 local terms energy: -122.093620 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -383.616238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.616238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.771580 (E_RNA) where: Base-Base interactions energy: -260.833 where: short stacking energy: -118.376 Base-Backbone interact. energy: -3.286 local terms energy: -119.652741 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -368.760660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.760660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.088997 (E_RNA) where: Base-Base interactions energy: -245.271 where: short stacking energy: -109.240 Base-Backbone interact. energy: -0.608 local terms energy: -123.210464 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -367.588280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.588280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.859285 (E_RNA) where: Base-Base interactions energy: -250.486 where: short stacking energy: -111.899 Base-Backbone interact. energy: -0.041 local terms energy: -117.331346 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -351.805796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.805796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.059860 (E_RNA) where: Base-Base interactions energy: -243.478 where: short stacking energy: -107.901 Base-Backbone interact. energy: -0.209 local terms energy: -108.372897 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -33.849 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: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -347.880377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.880377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.170224 (E_RNA) where: Base-Base interactions energy: -230.628 where: short stacking energy: -105.495 Base-Backbone interact. energy: -0.034 local terms energy: -117.507918 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -32.789 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: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -332.901269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.901269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.223778 (E_RNA) where: Base-Base interactions energy: -227.255 where: short stacking energy: -101.357 Base-Backbone interact. energy: -0.047 local terms energy: -105.921376 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -35.290 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: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -327.190585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.190585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.332603 (E_RNA) where: Base-Base interactions energy: -228.869 where: short stacking energy: -103.690 Base-Backbone interact. energy: -0.020 local terms energy: -98.443647 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -27.488 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: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -309.060343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.060343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.159448 (E_RNA) where: Base-Base interactions energy: -215.892 where: short stacking energy: -90.170 Base-Backbone interact. energy: -0.626 local terms energy: -92.641252 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -395.231702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.231702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.563383 (E_RNA) where: Base-Base interactions energy: -268.528 where: short stacking energy: -122.370 Base-Backbone interact. energy: -0.230 local terms energy: -126.805790 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -36.678 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: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -383.088424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.088424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.320271 (E_RNA) where: Base-Base interactions energy: -261.259 where: short stacking energy: -121.533 Base-Backbone interact. energy: -0.205 local terms energy: -121.856335 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -369.129803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.129803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.407615 (E_RNA) where: Base-Base interactions energy: -249.506 where: short stacking energy: -104.414 Base-Backbone interact. energy: -0.007 local terms energy: -119.895327 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -31.381 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: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -375.763337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.763337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.809705 (E_RNA) where: Base-Base interactions energy: -259.397 where: short stacking energy: -107.599 Base-Backbone interact. energy: -0.512 local terms energy: -115.899744 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -375.511976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.511976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.759556 (E_RNA) where: Base-Base interactions energy: -251.561 where: short stacking energy: -117.039 Base-Backbone interact. energy: -0.074 local terms energy: -124.124325 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -37.095 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: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -355.661739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.661739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.958537 (E_RNA) where: Base-Base interactions energy: -257.826 where: short stacking energy: -114.042 Base-Backbone interact. energy: -0.027 local terms energy: -98.105652 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -10.992 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -37.563 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: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -345.962674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.962674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.301724 (E_RNA) where: Base-Base interactions energy: -234.420 where: short stacking energy: -103.941 Base-Backbone interact. energy: -0.922 local terms energy: -110.959854 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -27.269 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: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -347.302875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.302875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.533565 (E_RNA) where: Base-Base interactions energy: -229.196 where: short stacking energy: -100.511 Base-Backbone interact. energy: -0.074 local terms energy: -118.264222 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -31.380 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: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -338.956134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.956134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.044169 (E_RNA) where: Base-Base interactions energy: -236.626 where: short stacking energy: -110.648 Base-Backbone interact. energy: -0.041 local terms energy: -102.377010 where: bonds (distance) C4'-P energy: -9.211 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -34.763 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: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -339.502626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.502626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.851105 (E_RNA) where: Base-Base interactions energy: -232.975 where: short stacking energy: -103.044 Base-Backbone interact. energy: -0.190 local terms energy: -107.685966 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -32.048 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: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -392.553644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.553644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.872151 (E_RNA) where: Base-Base interactions energy: -276.795 where: short stacking energy: -128.213 Base-Backbone interact. energy: -0.018 local terms energy: -116.059107 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -371.135587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.135587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.265117 (E_RNA) where: Base-Base interactions energy: -251.591 where: short stacking energy: -107.407 Base-Backbone interact. energy: -0.002 local terms energy: -119.672058 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -31.592 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: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -387.691825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.691825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.154348 (E_RNA) where: Base-Base interactions energy: -255.093 where: short stacking energy: -120.043 Base-Backbone interact. energy: -0.045 local terms energy: -133.016466 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -38.442 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: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -371.456406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.456406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.576115 (E_RNA) where: Base-Base interactions energy: -254.706 where: short stacking energy: -110.997 Base-Backbone interact. energy: -0.415 local terms energy: -116.454921 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -362.457272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.457272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.480506 (E_RNA) where: Base-Base interactions energy: -236.399 where: short stacking energy: -109.105 Base-Backbone interact. energy: -0.172 local terms energy: -125.909622 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -345.755728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.755728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.864687 (E_RNA) where: Base-Base interactions energy: -232.683 where: short stacking energy: -106.411 Base-Backbone interact. energy: -0.001 local terms energy: -113.181317 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -337.967809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.967809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.996475 (E_RNA) where: Base-Base interactions energy: -237.275 where: short stacking energy: -103.044 Base-Backbone interact. energy: -0.014 local terms energy: -100.707315 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -332.268255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.268255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.629261 (E_RNA) where: Base-Base interactions energy: -225.554 where: short stacking energy: -93.150 Base-Backbone interact. energy: -0.024 local terms energy: -107.051837 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -27.723 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: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -343.667736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.667736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.860078 (E_RNA) where: Base-Base interactions energy: -231.414 where: short stacking energy: -102.986 Base-Backbone interact. energy: -0.001 local terms energy: -112.445264 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -33.835 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: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -325.637293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.637293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.868913 (E_RNA) where: Base-Base interactions energy: -228.978 where: short stacking energy: -97.580 Base-Backbone interact. energy: 1.178 local terms energy: -98.068990 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -395.132844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.132844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.325639 (E_RNA) where: Base-Base interactions energy: -268.364 where: short stacking energy: -126.283 Base-Backbone interact. energy: -0.226 local terms energy: -126.735094 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -377.886808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.886808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.964533 (E_RNA) where: Base-Base interactions energy: -249.664 where: short stacking energy: -115.217 Base-Backbone interact. energy: -0.026 local terms energy: -128.275259 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -377.040089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.040089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.195640 (E_RNA) where: Base-Base interactions energy: -253.053 where: short stacking energy: -111.252 Base-Backbone interact. energy: -0.059 local terms energy: -124.083220 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -372.058359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.058359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.180720 (E_RNA) where: Base-Base interactions energy: -248.868 where: short stacking energy: -114.837 Base-Backbone interact. energy: -0.419 local terms energy: -122.894032 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -35.858 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: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -358.339918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.339918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.656638 (E_RNA) where: Base-Base interactions energy: -246.743 where: short stacking energy: -109.229 Base-Backbone interact. energy: -0.474 local terms energy: -111.438853 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -356.399905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.399905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.636595 (E_RNA) where: Base-Base interactions energy: -244.921 where: short stacking energy: -114.916 Base-Backbone interact. energy: -0.001 local terms energy: -111.714387 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -34.251 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: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -348.522946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.522946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.759633 (E_RNA) where: Base-Base interactions energy: -233.060 where: short stacking energy: -101.428 Base-Backbone interact. energy: -0.003 local terms energy: -115.696509 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -35.003 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: 214 Temperature: 1.250000 Total energy: -341.419986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.419986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.694329 (E_RNA) where: Base-Base interactions energy: -231.430 where: short stacking energy: -102.572 Base-Backbone interact. energy: -0.278 local terms energy: -109.986605 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -28.862 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -336.297925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.297925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.034943 (E_RNA) where: Base-Base interactions energy: -221.573 where: short stacking energy: -95.709 Base-Backbone interact. energy: -0.271 local terms energy: -115.191071 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -325.625531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.625531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.823249 (E_RNA) where: Base-Base interactions energy: -222.990 where: short stacking energy: -92.626 Base-Backbone interact. energy: -0.074 local terms energy: -102.759535 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -28.607 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: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -386.445650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.445650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.522841 (E_RNA) where: Base-Base interactions energy: -273.411 where: short stacking energy: -112.354 Base-Backbone interact. energy: -0.208 local terms energy: -112.903770 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -386.681147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.681147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.789761 (E_RNA) where: Base-Base interactions energy: -265.169 where: short stacking energy: -111.625 Base-Backbone interact. energy: -0.021 local terms energy: -121.599053 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -375.629844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.629844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.771812 (E_RNA) where: Base-Base interactions energy: -257.098 where: short stacking energy: -117.252 Base-Backbone interact. energy: -0.080 local terms energy: -118.594255 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -371.990647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.990647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.023599 (E_RNA) where: Base-Base interactions energy: -241.429 where: short stacking energy: -111.353 Base-Backbone interact. energy: -0.388 local terms energy: -130.205686 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -37.326 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: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -362.823302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.823302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.962743 (E_RNA) where: Base-Base interactions energy: -245.896 where: short stacking energy: -108.938 Base-Backbone interact. energy: -0.004 local terms energy: -117.062465 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -30.540 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -338.304539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.304539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.529735 (E_RNA) where: Base-Base interactions energy: -238.182 where: short stacking energy: -96.664 Base-Backbone interact. energy: -0.024 local terms energy: -100.323818 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -348.847388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.847388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.747285 (E_RNA) where: Base-Base interactions energy: -245.161 where: short stacking energy: -105.278 Base-Backbone interact. energy: -0.077 local terms energy: -104.509250 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -33.924 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: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -341.561605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.561605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.750023 (E_RNA) where: Base-Base interactions energy: -229.965 where: short stacking energy: -102.285 Base-Backbone interact. energy: -0.004 local terms energy: -111.781773 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -33.346 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: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -319.744190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.744190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.944757 (E_RNA) where: Base-Base interactions energy: -220.123 where: short stacking energy: -95.798 Base-Backbone interact. energy: -0.307 local terms energy: -99.515427 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -28.491 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: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -316.840233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.840233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.139425 (E_RNA) where: Base-Base interactions energy: -215.334 where: short stacking energy: -85.329 Base-Backbone interact. energy: -0.624 local terms energy: -101.180948 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -394.337827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.337827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.395272 (E_RNA) where: Base-Base interactions energy: -265.945 where: short stacking energy: -118.337 Base-Backbone interact. energy: -0.026 local terms energy: -128.424784 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -35.284 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: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -384.120079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.120079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.164182 (E_RNA) where: Base-Base interactions energy: -261.288 where: short stacking energy: -121.050 Base-Backbone interact. energy: -0.004 local terms energy: -122.872151 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -376.743652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.743652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.941988 (E_RNA) where: Base-Base interactions energy: -251.484 where: short stacking energy: -111.462 Base-Backbone interact. energy: -0.003 local terms energy: -125.454971 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -36.332 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: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -364.686088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.686088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.848284 (E_RNA) where: Base-Base interactions energy: -254.219 where: short stacking energy: -113.242 Base-Backbone interact. energy: -0.429 local terms energy: -110.200365 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -33.900 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: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -361.334218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.334218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.730173 (E_RNA) where: Base-Base interactions energy: -243.646 where: short stacking energy: -106.410 Base-Backbone interact. energy: -0.044 local terms energy: -118.040432 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -343.076204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.076204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.186460 (E_RNA) where: Base-Base interactions energy: -233.474 where: short stacking energy: -103.533 Base-Backbone interact. energy: -0.022 local terms energy: -109.690723 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -358.632978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.632978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.789757 (E_RNA) where: Base-Base interactions energy: -242.157 where: short stacking energy: -106.938 Base-Backbone interact. energy: -0.002 local terms energy: -116.630699 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -31.221 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: 216 Temperature: 1.250000 Total energy: -343.763818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.763818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.465709 (E_RNA) where: Base-Base interactions energy: -244.329 where: short stacking energy: -107.774 Base-Backbone interact. energy: -0.008 local terms energy: -100.129634 where: bonds (distance) C4'-P energy: -8.938 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -31.444 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: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -294.272967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.272967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.584859 (E_RNA) where: Base-Base interactions energy: -210.892 where: short stacking energy: -88.350 Base-Backbone interact. energy: -0.950 local terms energy: -84.743475 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -287.426327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.426327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.581851 (E_RNA) where: Base-Base interactions energy: -205.275 where: short stacking energy: -87.589 Base-Backbone interact. energy: -0.044 local terms energy: -84.263086 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -7.077 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -399.217312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.217312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.313878 (E_RNA) where: Base-Base interactions energy: -271.580 where: short stacking energy: -127.145 Base-Backbone interact. energy: -0.020 local terms energy: -127.713800 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -388.568357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.568357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.874897 (E_RNA) where: Base-Base interactions energy: -259.134 where: short stacking energy: -116.419 Base-Backbone interact. energy: -1.581 local terms energy: -128.160249 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -383.552839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.552839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.872411 (E_RNA) where: Base-Base interactions energy: -258.580 where: short stacking energy: -113.324 Base-Backbone interact. energy: -0.116 local terms energy: -125.176880 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -35.583 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: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -374.268591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.268591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.616235 (E_RNA) where: Base-Base interactions energy: -261.673 where: short stacking energy: -115.410 Base-Backbone interact. energy: -0.616 local terms energy: -112.327939 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -35.430 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: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -364.175586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.175586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.312403 (E_RNA) where: Base-Base interactions energy: -253.085 where: short stacking energy: -115.444 Base-Backbone interact. energy: -1.315 local terms energy: -109.911565 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -352.211170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.211170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.406040 (E_RNA) where: Base-Base interactions energy: -241.498 where: short stacking energy: -106.955 Base-Backbone interact. energy: -0.302 local terms energy: -110.606390 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -28.704 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -347.788188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.788188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.927357 (E_RNA) where: Base-Base interactions energy: -237.251 where: short stacking energy: -111.077 Base-Backbone interact. energy: -0.149 local terms energy: -110.527655 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -35.161 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: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -340.138272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.138272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.243857 (E_RNA) where: Base-Base interactions energy: -236.971 where: short stacking energy: -96.118 Base-Backbone interact. energy: -0.008 local terms energy: -103.264833 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -327.015339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.015339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.556582 (E_RNA) where: Base-Base interactions energy: -231.322 where: short stacking energy: -103.642 Base-Backbone interact. energy: 0.154 local terms energy: -96.388457 where: bonds (distance) C4'-P energy: -9.351 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -32.790 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: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -323.393148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.393148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.502805 (E_RNA) where: Base-Base interactions energy: -221.633 where: short stacking energy: -94.526 Base-Backbone interact. energy: 0.215 local terms energy: -102.084544 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -26.103 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: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -402.413107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.413107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.435092 (E_RNA) where: Base-Base interactions energy: -272.151 where: short stacking energy: -127.589 Base-Backbone interact. energy: 0.094 local terms energy: -130.377504 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -377.739764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.739764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.111418 (E_RNA) where: Base-Base interactions energy: -246.883 where: short stacking energy: -117.148 Base-Backbone interact. energy: -0.026 local terms energy: -131.201665 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -36.034 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: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -370.930078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.930078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.405511 (E_RNA) where: Base-Base interactions energy: -256.316 where: short stacking energy: -111.780 Base-Backbone interact. energy: -0.044 local terms energy: -115.045433 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -363.616691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.616691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.757305 (E_RNA) where: Base-Base interactions energy: -246.892 where: short stacking energy: -107.509 Base-Backbone interact. energy: -0.721 local terms energy: -116.143957 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -354.314681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.314681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.558338 (E_RNA) where: Base-Base interactions energy: -236.357 where: short stacking energy: -105.886 Base-Backbone interact. energy: -0.078 local terms energy: -118.122878 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -369.052984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.052984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.226076 (E_RNA) where: Base-Base interactions energy: -254.037 where: short stacking energy: -121.558 Base-Backbone interact. energy: -0.314 local terms energy: -114.875015 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -342.652427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.652427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.831094 (E_RNA) where: Base-Base interactions energy: -241.397 where: short stacking energy: -105.386 Base-Backbone interact. energy: -0.011 local terms energy: -101.423447 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -334.749848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.749848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.750842 (E_RNA) where: Base-Base interactions energy: -238.072 where: short stacking energy: -101.692 Base-Backbone interact. energy: -0.143 local terms energy: -96.536093 where: bonds (distance) C4'-P energy: -9.455 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -330.151123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.151123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.761414 (E_RNA) where: Base-Base interactions energy: -242.640 where: short stacking energy: -108.415 Base-Backbone interact. energy: -0.375 local terms energy: -87.746917 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -33.021 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: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -307.513790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.513790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.859296 (E_RNA) where: Base-Base interactions energy: -215.172 where: short stacking energy: -85.166 Base-Backbone interact. energy: -0.163 local terms energy: -92.524243 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -11.225 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -28.806 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: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -393.124670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.124670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.216317 (E_RNA) where: Base-Base interactions energy: -268.529 where: short stacking energy: -116.952 Base-Backbone interact. energy: -0.785 local terms energy: -123.902818 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -385.622761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.622761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.056313 (E_RNA) where: Base-Base interactions energy: -260.593 where: short stacking energy: -112.309 Base-Backbone interact. energy: -0.150 local terms energy: -125.313726 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -36.149 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: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -374.247159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.247159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.665043 (E_RNA) where: Base-Base interactions energy: -255.186 where: short stacking energy: -115.136 Base-Backbone interact. energy: -0.012 local terms energy: -119.467128 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -32.343 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: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -366.038379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.038379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.408841 (E_RNA) where: Base-Base interactions energy: -259.333 where: short stacking energy: -110.296 Base-Backbone interact. energy: -0.963 local terms energy: -106.113225 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -30.943 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: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -356.736275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.736275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.981446 (E_RNA) where: Base-Base interactions energy: -242.212 where: short stacking energy: -107.061 Base-Backbone interact. energy: -0.040 local terms energy: -114.729034 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -31.461 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: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -349.789837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.789837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.029681 (E_RNA) where: Base-Base interactions energy: -242.289 where: short stacking energy: -106.175 Base-Backbone interact. energy: -0.167 local terms energy: -107.572949 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -32.273 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: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -366.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.597919 (E_RNA) where: Base-Base interactions energy: -258.675 where: short stacking energy: -117.490 Base-Backbone interact. energy: -0.150 local terms energy: -107.772436 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -341.183902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.183902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.780230 (E_RNA) where: Base-Base interactions energy: -226.591 where: short stacking energy: -98.606 Base-Backbone interact. energy: -0.005 local terms energy: -115.183999 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -28.945 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: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -338.063108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.063108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.289760 (E_RNA) where: Base-Base interactions energy: -236.567 where: short stacking energy: -106.740 Base-Backbone interact. energy: -0.198 local terms energy: -101.524181 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -311.886857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.886857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.484272 (E_RNA) where: Base-Base interactions energy: -208.804 where: short stacking energy: -95.276 Base-Backbone interact. energy: -0.002 local terms energy: -103.678776 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -24.343 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: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -392.993980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.993980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.332503 (E_RNA) where: Base-Base interactions energy: -265.499 where: short stacking energy: -120.678 Base-Backbone interact. energy: -0.585 local terms energy: -127.249125 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -38.025 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: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -381.205900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.205900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.356714 (E_RNA) where: Base-Base interactions energy: -257.246 where: short stacking energy: -118.026 Base-Backbone interact. energy: -0.076 local terms energy: -124.034899 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -380.126766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.126766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.496056 (E_RNA) where: Base-Base interactions energy: -255.466 where: short stacking energy: -110.466 Base-Backbone interact. energy: -1.243 local terms energy: -123.787184 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -35.726 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: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -369.892042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.892042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.973043 (E_RNA) where: Base-Base interactions energy: -250.296 where: short stacking energy: -109.501 Base-Backbone interact. energy: -0.264 local terms energy: -119.413524 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -32.814 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: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -362.087313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.087313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.484344 (E_RNA) where: Base-Base interactions energy: -242.234 where: short stacking energy: -110.290 Base-Backbone interact. energy: -0.095 local terms energy: -120.155828 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -35.218 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: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -364.221971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.221971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.261206 (E_RNA) where: Base-Base interactions energy: -248.602 where: short stacking energy: -108.573 Base-Backbone interact. energy: -0.637 local terms energy: -115.021864 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -342.837606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.837606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.666454 (E_RNA) where: Base-Base interactions energy: -232.146 where: short stacking energy: -104.924 Base-Backbone interact. energy: -0.002 local terms energy: -111.518548 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -33.631 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: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -343.903420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.903420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.266774 (E_RNA) where: Base-Base interactions energy: -232.208 where: short stacking energy: -104.251 Base-Backbone interact. energy: 0.113 local terms energy: -112.171716 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -316.732065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.732065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.954959 (E_RNA) where: Base-Base interactions energy: -214.267 where: short stacking energy: -87.547 Base-Backbone interact. energy: -0.094 local terms energy: -102.594221 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -25.217 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: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -312.220427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.220427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.588387 (E_RNA) where: Base-Base interactions energy: -217.755 where: short stacking energy: -85.485 Base-Backbone interact. energy: 3.237 local terms energy: -98.070694 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -395.595860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.595860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.701880 (E_RNA) where: Base-Base interactions energy: -267.805 where: short stacking energy: -122.615 Base-Backbone interact. energy: -2.742 local terms energy: -125.155053 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -389.986579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.986579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.281318 (E_RNA) where: Base-Base interactions energy: -257.276 where: short stacking energy: -115.308 Base-Backbone interact. energy: -0.008 local terms energy: -132.997299 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -36.693 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: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -381.864272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.864272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.827811 (E_RNA) where: Base-Base interactions energy: -253.823 where: short stacking energy: -112.800 Base-Backbone interact. energy: -0.267 local terms energy: -128.738332 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -35.498 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: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -373.013186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.013186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.399126 (E_RNA) where: Base-Base interactions energy: -247.765 where: short stacking energy: -115.952 Base-Backbone interact. energy: -0.258 local terms energy: -125.375914 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -369.081276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.081276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.349561 (E_RNA) where: Base-Base interactions energy: -247.301 where: short stacking energy: -112.190 Base-Backbone interact. energy: -0.046 local terms energy: -122.002522 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -34.236 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: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -361.737679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.737679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.908655 (E_RNA) where: Base-Base interactions energy: -244.698 where: short stacking energy: -103.992 Base-Backbone interact. energy: -0.003 local terms energy: -117.208380 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -35.691 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: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -336.230257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.230257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.491860 (E_RNA) where: Base-Base interactions energy: -227.873 where: short stacking energy: -92.903 Base-Backbone interact. energy: -0.010 local terms energy: -108.609137 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -325.821359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.821359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.932544 (E_RNA) where: Base-Base interactions energy: -231.095 where: short stacking energy: -89.916 Base-Backbone interact. energy: -0.131 local terms energy: -94.706888 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -313.420813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.420813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.851048 (E_RNA) where: Base-Base interactions energy: -218.560 where: short stacking energy: -91.136 Base-Backbone interact. energy: 0.942 local terms energy: -96.232765 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -28.661 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: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -318.281782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.281782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.378294 (E_RNA) where: Base-Base interactions energy: -217.224 where: short stacking energy: -98.805 Base-Backbone interact. energy: -0.254 local terms energy: -100.899562 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -386.210393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.210393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.462820 (E_RNA) where: Base-Base interactions energy: -257.606 where: short stacking energy: -102.433 Base-Backbone interact. energy: -0.005 local terms energy: -128.852196 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -33.429 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: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -386.022336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.022336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.264000 (E_RNA) where: Base-Base interactions energy: -255.984 where: short stacking energy: -117.718 Base-Backbone interact. energy: -0.082 local terms energy: -130.197976 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -36.810 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: 222 Temperature: 1.000000 Total energy: -386.198635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.198635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.357497 (E_RNA) where: Base-Base interactions energy: -254.878 where: short stacking energy: -111.339 Base-Backbone interact. energy: -0.042 local terms energy: -131.437518 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -360.051654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.051654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.252653 (E_RNA) where: Base-Base interactions energy: -248.607 where: short stacking energy: -102.921 Base-Backbone interact. energy: -0.136 local terms energy: -111.509990 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -29.710 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -369.551736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.551736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.762818 (E_RNA) where: Base-Base interactions energy: -247.491 where: short stacking energy: -118.115 Base-Backbone interact. energy: -0.603 local terms energy: -121.669611 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -353.731807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.731807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.931488 (E_RNA) where: Base-Base interactions energy: -238.230 where: short stacking energy: -101.242 Base-Backbone interact. energy: 0.169 local terms energy: -115.870894 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -346.223023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.223023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.280554 (E_RNA) where: Base-Base interactions energy: -242.300 where: short stacking energy: -109.257 Base-Backbone interact. energy: -0.413 local terms energy: -103.567751 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -340.797229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.797229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.470877 (E_RNA) where: Base-Base interactions energy: -228.351 where: short stacking energy: -105.060 Base-Backbone interact. energy: -0.001 local terms energy: -113.118502 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -31.807 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: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -315.105778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.105778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.480316 (E_RNA) where: Base-Base interactions energy: -223.682 where: short stacking energy: -94.470 Base-Backbone interact. energy: -0.991 local terms energy: -91.808068 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -298.738913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.738913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.866473 (E_RNA) where: Base-Base interactions energy: -197.134 where: short stacking energy: -81.443 Base-Backbone interact. energy: -0.849 local terms energy: -101.883709 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -24.001 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: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -386.788107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.788107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.907927 (E_RNA) where: Base-Base interactions energy: -262.488 where: short stacking energy: -117.486 Base-Backbone interact. energy: -0.011 local terms energy: -124.408519 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -397.880206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.880206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.914697 (E_RNA) where: Base-Base interactions energy: -265.368 where: short stacking energy: -122.747 Base-Backbone interact. energy: -0.001 local terms energy: -132.545591 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -36.859 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: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -379.247298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.247298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.382922 (E_RNA) where: Base-Base interactions energy: -259.539 where: short stacking energy: -114.653 Base-Backbone interact. energy: -0.562 local terms energy: -119.281671 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -35.173 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: 223 Temperature: 1.050000 Total energy: -369.606638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.606638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.692192 (E_RNA) where: Base-Base interactions energy: -244.207 where: short stacking energy: -111.399 Base-Backbone interact. energy: -0.044 local terms energy: -125.441388 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -364.717107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.717107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.164069 (E_RNA) where: Base-Base interactions energy: -244.322 where: short stacking energy: -108.113 Base-Backbone interact. energy: -0.377 local terms energy: -120.464948 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -356.600095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.600095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.722683 (E_RNA) where: Base-Base interactions energy: -248.819 where: short stacking energy: -107.341 Base-Backbone interact. energy: 0.818 local terms energy: -108.721858 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -34.107 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: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -355.953406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.953406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.158280 (E_RNA) where: Base-Base interactions energy: -245.782 where: short stacking energy: -105.372 Base-Backbone interact. energy: -0.529 local terms energy: -109.847364 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -34.794 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: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -339.493829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.493829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.876686 (E_RNA) where: Base-Base interactions energy: -243.699 where: short stacking energy: -107.756 Base-Backbone interact. energy: -0.895 local terms energy: -95.282850 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -336.776582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.776582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.134037 (E_RNA) where: Base-Base interactions energy: -237.487 where: short stacking energy: -104.325 Base-Backbone interact. energy: -1.111 local terms energy: -98.535497 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -279.377363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.377363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.826944 (E_RNA) where: Base-Base interactions energy: -181.490 where: short stacking energy: -76.476 Base-Backbone interact. energy: -0.148 local terms energy: -101.188766 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -399.089679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.089679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.145119 (E_RNA) where: Base-Base interactions energy: -274.110 where: short stacking energy: -123.521 Base-Backbone interact. energy: -0.588 local terms energy: -124.447486 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -38.363 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: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -392.655132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.655132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.994229 (E_RNA) where: Base-Base interactions energy: -266.244 where: short stacking energy: -118.130 Base-Backbone interact. energy: 0.291 local terms energy: -127.040632 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -35.606 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: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -386.410174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.410174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.661802 (E_RNA) where: Base-Base interactions energy: -262.861 where: short stacking energy: -120.330 Base-Backbone interact. energy: -0.862 local terms energy: -122.939394 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -36.470 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: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -365.034252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.034252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.232568 (E_RNA) where: Base-Base interactions energy: -253.584 where: short stacking energy: -105.759 Base-Backbone interact. energy: -1.671 local terms energy: -109.977479 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -35.122 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: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -368.850605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.850605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.105175 (E_RNA) where: Base-Base interactions energy: -244.842 where: short stacking energy: -113.136 Base-Backbone interact. energy: -0.005 local terms energy: -124.257992 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -32.619 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: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -357.337252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.337252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.478099 (E_RNA) where: Base-Base interactions energy: -243.216 where: short stacking energy: -99.264 Base-Backbone interact. energy: -0.064 local terms energy: -114.198401 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -31.712 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: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -351.869076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.869076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.342577 (E_RNA) where: Base-Base interactions energy: -244.804 where: short stacking energy: -107.727 Base-Backbone interact. energy: -0.506 local terms energy: -107.032916 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -29.428 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: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -334.058337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.058337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.159870 (E_RNA) where: Base-Base interactions energy: -233.195 where: short stacking energy: -99.319 Base-Backbone interact. energy: -0.002 local terms energy: -100.963025 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -322.535256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.535256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.956258 (E_RNA) where: Base-Base interactions energy: -228.270 where: short stacking energy: -104.454 Base-Backbone interact. energy: 0.566 local terms energy: -96.252226 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -303.821390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.821390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.563385 (E_RNA) where: Base-Base interactions energy: -205.481 where: short stacking energy: -87.791 Base-Backbone interact. energy: -0.041 local terms energy: -99.041469 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -27.246 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: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -389.985023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.985023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.050141 (E_RNA) where: Base-Base interactions energy: -265.407 where: short stacking energy: -120.357 Base-Backbone interact. energy: -0.282 local terms energy: -124.360500 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -36.648 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: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -381.152857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.152857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.240061 (E_RNA) where: Base-Base interactions energy: -257.220 where: short stacking energy: -115.917 Base-Backbone interact. energy: -0.067 local terms energy: -123.953516 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -368.922363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.922363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.108481 (E_RNA) where: Base-Base interactions energy: -241.707 where: short stacking energy: -105.578 Base-Backbone interact. energy: -0.003 local terms energy: -127.398920 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -32.938 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: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -364.667327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.667327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.912929 (E_RNA) where: Base-Base interactions energy: -253.532 where: short stacking energy: -112.776 Base-Backbone interact. energy: -0.239 local terms energy: -111.141802 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -32.770 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: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -357.781266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.781266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.007433 (E_RNA) where: Base-Base interactions energy: -245.095 where: short stacking energy: -111.577 Base-Backbone interact. energy: -0.002 local terms energy: -112.910614 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -35.596 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: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -345.472202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.472202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.822242 (E_RNA) where: Base-Base interactions energy: -241.458 where: short stacking energy: -112.506 Base-Backbone interact. energy: -0.085 local terms energy: -104.279239 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -336.348137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.348137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.423656 (E_RNA) where: Base-Base interactions energy: -225.319 where: short stacking energy: -95.201 Base-Backbone interact. energy: -0.627 local terms energy: -110.477105 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -358.704961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.704961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.765628 (E_RNA) where: Base-Base interactions energy: -249.888 where: short stacking energy: -109.736 Base-Backbone interact. energy: -0.357 local terms energy: -108.521063 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -296.950007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.950007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.326813 (E_RNA) where: Base-Base interactions energy: -197.338 where: short stacking energy: -84.821 Base-Backbone interact. energy: -0.519 local terms energy: -101.469748 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -23.761 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: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -316.209085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.209085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.487235 (E_RNA) where: Base-Base interactions energy: -221.580 where: short stacking energy: -100.412 Base-Backbone interact. energy: -0.496 local terms energy: -94.411604 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -395.972379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.972379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.248852 (E_RNA) where: Base-Base interactions energy: -265.973 where: short stacking energy: -130.023 Base-Backbone interact. energy: -0.849 local terms energy: -129.426392 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -379.818761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.818761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.061544 (E_RNA) where: Base-Base interactions energy: -264.792 where: short stacking energy: -115.933 Base-Backbone interact. energy: -0.140 local terms energy: -115.129491 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -33.916 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: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -376.963895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.963895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.276370 (E_RNA) where: Base-Base interactions energy: -267.958 where: short stacking energy: -118.703 Base-Backbone interact. energy: -0.026 local terms energy: -109.292428 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -377.464636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.464636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.586538 (E_RNA) where: Base-Base interactions energy: -250.871 where: short stacking energy: -111.412 Base-Backbone interact. energy: -0.002 local terms energy: -126.712857 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -36.839 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: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -359.367153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.367153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.390161 (E_RNA) where: Base-Base interactions energy: -244.364 where: short stacking energy: -109.434 Base-Backbone interact. energy: -0.098 local terms energy: -114.927381 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -359.984154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.984154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.169919 (E_RNA) where: Base-Base interactions energy: -245.245 where: short stacking energy: -109.750 Base-Backbone interact. energy: -0.602 local terms energy: -114.322721 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -32.461 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: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -357.607710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.607710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.975855 (E_RNA) where: Base-Base interactions energy: -242.830 where: short stacking energy: -108.082 Base-Backbone interact. energy: 0.116 local terms energy: -115.262351 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -37.640 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: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -333.732056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.732056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.902687 (E_RNA) where: Base-Base interactions energy: -223.249 where: short stacking energy: -93.716 Base-Backbone interact. energy: -0.035 local terms energy: -110.617906 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -327.034918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.034918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.244570 (E_RNA) where: Base-Base interactions energy: -217.327 where: short stacking energy: -93.513 Base-Backbone interact. energy: -0.119 local terms energy: -109.798378 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -28.706 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -299.821105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.821105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.682820 (E_RNA) where: Base-Base interactions energy: -194.758 where: short stacking energy: -80.269 Base-Backbone interact. energy: -0.029 local terms energy: -108.895721 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -391.754442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.754442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.908116 (E_RNA) where: Base-Base interactions energy: -260.742 where: short stacking energy: -117.480 Base-Backbone interact. energy: -0.815 local terms energy: -130.350376 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -35.144 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: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -391.637342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.637342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.747198 (E_RNA) where: Base-Base interactions energy: -264.757 where: short stacking energy: -125.993 Base-Backbone interact. energy: -0.026 local terms energy: -126.964659 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -374.732434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.732434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.852972 (E_RNA) where: Base-Base interactions energy: -263.901 where: short stacking energy: -111.021 Base-Backbone interact. energy: -0.125 local terms energy: -110.826837 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -33.516 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: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -372.497653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.497653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.816489 (E_RNA) where: Base-Base interactions energy: -255.193 where: short stacking energy: -112.338 Base-Backbone interact. energy: -0.668 local terms energy: -116.955061 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -363.569367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.569367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.754547 (E_RNA) where: Base-Base interactions energy: -251.105 where: short stacking energy: -110.471 Base-Backbone interact. energy: -0.326 local terms energy: -112.323261 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -32.632 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: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -353.895486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.895486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.221653 (E_RNA) where: Base-Base interactions energy: -240.769 where: short stacking energy: -112.940 Base-Backbone interact. energy: -0.093 local terms energy: -113.359217 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -31.855 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: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -350.015880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.015880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.478169 (E_RNA) where: Base-Base interactions energy: -239.862 where: short stacking energy: -108.246 Base-Backbone interact. energy: -0.526 local terms energy: -110.090932 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -32.575 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: 227 Temperature: 1.250000 Total energy: -332.671134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.671134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.867866 (E_RNA) where: Base-Base interactions energy: -225.028 where: short stacking energy: -90.263 Base-Backbone interact. energy: -2.490 local terms energy: -105.350112 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -30.522 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: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -316.130821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.130821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.560605 (E_RNA) where: Base-Base interactions energy: -220.201 where: short stacking energy: -96.291 Base-Backbone interact. energy: -0.160 local terms energy: -96.199932 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -30.838 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: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -320.035470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.035470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.332362 (E_RNA) where: Base-Base interactions energy: -220.110 where: short stacking energy: -92.439 Base-Backbone interact. energy: -0.009 local terms energy: -100.212817 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -29.023 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: 228 Temperature: 0.900000 Total energy: -387.895509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.895509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.046610 (E_RNA) where: Base-Base interactions energy: -256.626 where: short stacking energy: -112.857 Base-Backbone interact. energy: -2.643 local terms energy: -128.777904 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -385.185671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.185671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.724904 (E_RNA) where: Base-Base interactions energy: -258.010 where: short stacking energy: -118.023 Base-Backbone interact. energy: -0.122 local terms energy: -127.593078 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -36.629 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: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -376.401419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.401419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.590221 (E_RNA) where: Base-Base interactions energy: -253.800 where: short stacking energy: -107.335 Base-Backbone interact. energy: -0.361 local terms energy: -122.428801 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -35.104 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: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -369.938506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.938506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.020562 (E_RNA) where: Base-Base interactions energy: -255.854 where: short stacking energy: -109.135 Base-Backbone interact. energy: -0.038 local terms energy: -114.128103 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -369.528462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.528462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.724097 (E_RNA) where: Base-Base interactions energy: -249.632 where: short stacking energy: -111.199 Base-Backbone interact. energy: -0.003 local terms energy: -120.089078 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -37.482 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: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -349.868632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.868632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.387317 (E_RNA) where: Base-Base interactions energy: -241.985 where: short stacking energy: -104.669 Base-Backbone interact. energy: -0.026 local terms energy: -108.376022 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -34.786 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: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -350.301619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.301619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.553398 (E_RNA) where: Base-Base interactions energy: -238.304 where: short stacking energy: -102.111 Base-Backbone interact. energy: -0.470 local terms energy: -111.779617 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -333.677753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.677753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.979141 (E_RNA) where: Base-Base interactions energy: -223.358 where: short stacking energy: -103.766 Base-Backbone interact. energy: -0.137 local terms energy: -110.483826 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -28.475 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: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -323.435515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.435515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.865423 (E_RNA) where: Base-Base interactions energy: -224.914 where: short stacking energy: -89.389 Base-Backbone interact. energy: 0.099 local terms energy: -99.050199 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -26.496 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: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -323.356111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.356111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.990206 (E_RNA) where: Base-Base interactions energy: -222.506 where: short stacking energy: -100.172 Base-Backbone interact. energy: -0.006 local terms energy: -101.478227 where: bonds (distance) C4'-P energy: -8.308 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -29.948 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: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -395.832252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.832252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.014475 (E_RNA) where: Base-Base interactions energy: -264.679 where: short stacking energy: -115.923 Base-Backbone interact. energy: -0.063 local terms energy: -131.273203 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -383.825281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.825281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.991676 (E_RNA) where: Base-Base interactions energy: -260.604 where: short stacking energy: -116.625 Base-Backbone interact. energy: -0.004 local terms energy: -123.383972 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -379.483834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.483834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.654136 (E_RNA) where: Base-Base interactions energy: -272.035 where: short stacking energy: -111.196 Base-Backbone interact. energy: -0.164 local terms energy: -107.455004 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -34.202 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: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -373.819295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.819295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.942221 (E_RNA) where: Base-Base interactions energy: -249.317 where: short stacking energy: -110.675 Base-Backbone interact. energy: -0.382 local terms energy: -124.243945 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -353.988482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.988482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.169063 (E_RNA) where: Base-Base interactions energy: -237.788 where: short stacking energy: -107.330 Base-Backbone interact. energy: -0.027 local terms energy: -116.353638 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -31.353 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: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -361.619692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.619692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.733394 (E_RNA) where: Base-Base interactions energy: -250.389 where: short stacking energy: -106.472 Base-Backbone interact. energy: -0.528 local terms energy: -110.816588 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -344.799101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.799101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.069000 (E_RNA) where: Base-Base interactions energy: -237.527 where: short stacking energy: -102.033 Base-Backbone interact. energy: -0.091 local terms energy: -107.450830 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -32.049 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: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -326.807311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.807311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.327149 (E_RNA) where: Base-Base interactions energy: -221.988 where: short stacking energy: -103.439 Base-Backbone interact. energy: -0.497 local terms energy: -104.842405 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -30.919 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: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -330.393413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.393413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.572028 (E_RNA) where: Base-Base interactions energy: -223.011 where: short stacking energy: -97.963 Base-Backbone interact. energy: -1.459 local terms energy: -106.102555 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -25.888 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: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -320.526288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.526288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.631951 (E_RNA) where: Base-Base interactions energy: -221.211 where: short stacking energy: -97.968 Base-Backbone interact. energy: -0.041 local terms energy: -99.379173 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -391.383516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.383516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.964465 (E_RNA) where: Base-Base interactions energy: -260.593 where: short stacking energy: -111.952 Base-Backbone interact. energy: -0.002 local terms energy: -131.369902 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -36.485 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: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -385.666839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.666839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.874184 (E_RNA) where: Base-Base interactions energy: -257.899 where: short stacking energy: -115.844 Base-Backbone interact. energy: -0.562 local terms energy: -127.412766 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -385.091109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.091109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.465499 (E_RNA) where: Base-Base interactions energy: -262.455 where: short stacking energy: -118.880 Base-Backbone interact. energy: -1.016 local terms energy: -121.994195 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -38.270 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: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -371.324723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.324723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.412682 (E_RNA) where: Base-Base interactions energy: -249.033 where: short stacking energy: -110.056 Base-Backbone interact. energy: -0.672 local terms energy: -121.708186 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -33.325 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: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -361.874248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.874248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.023692 (E_RNA) where: Base-Base interactions energy: -247.237 where: short stacking energy: -111.919 Base-Backbone interact. energy: 0.150 local terms energy: -114.936145 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -358.954950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.954950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.252179 (E_RNA) where: Base-Base interactions energy: -245.918 where: short stacking energy: -107.377 Base-Backbone interact. energy: -1.179 local terms energy: -112.155127 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -33.057 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: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -342.412902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.412902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.580542 (E_RNA) where: Base-Base interactions energy: -230.621 where: short stacking energy: -96.329 Base-Backbone interact. energy: -0.056 local terms energy: -111.903588 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -335.094474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.094474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.652749 (E_RNA) where: Base-Base interactions energy: -228.013 where: short stacking energy: -103.458 Base-Backbone interact. energy: 0.680 local terms energy: -108.318899 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -341.463211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.463211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.952092 (E_RNA) where: Base-Base interactions energy: -231.473 where: short stacking energy: -104.192 Base-Backbone interact. energy: -0.438 local terms energy: -110.041059 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -31.819 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: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -333.070151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.070151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.253023 (E_RNA) where: Base-Base interactions energy: -225.588 where: short stacking energy: -92.998 Base-Backbone interact. energy: -0.456 local terms energy: -107.208699 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -392.558078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.558078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.810435 (E_RNA) where: Base-Base interactions energy: -267.032 where: short stacking energy: -114.332 Base-Backbone interact. energy: -0.155 local terms energy: -125.624364 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -36.178 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: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -385.376874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.376874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.644765 (E_RNA) where: Base-Base interactions energy: -262.921 where: short stacking energy: -116.600 Base-Backbone interact. energy: -0.581 local terms energy: -122.142758 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -376.454891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.454891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.536663 (E_RNA) where: Base-Base interactions energy: -251.566 where: short stacking energy: -103.934 Base-Backbone interact. energy: -0.113 local terms energy: -124.857390 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -371.717129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.717129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.998635 (E_RNA) where: Base-Base interactions energy: -254.016 where: short stacking energy: -118.334 Base-Backbone interact. energy: -0.655 local terms energy: -117.327694 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -35.600 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: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -363.443700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.443700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.537984 (E_RNA) where: Base-Base interactions energy: -246.226 where: short stacking energy: -110.907 Base-Backbone interact. energy: -0.038 local terms energy: -117.273745 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -358.010196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.010196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.045721 (E_RNA) where: Base-Base interactions energy: -246.154 where: short stacking energy: -107.386 Base-Backbone interact. energy: 0.993 local terms energy: -112.884768 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -341.755007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.755007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.300800 (E_RNA) where: Base-Base interactions energy: -229.271 where: short stacking energy: -105.252 Base-Backbone interact. energy: -0.456 local terms energy: -112.574556 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -331.079819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.079819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.310543 (E_RNA) where: Base-Base interactions energy: -230.397 where: short stacking energy: -94.837 Base-Backbone interact. energy: -1.060 local terms energy: -99.854144 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -30.734 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: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -336.588824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.588824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.084713 (E_RNA) where: Base-Base interactions energy: -226.145 where: short stacking energy: -101.931 Base-Backbone interact. energy: -0.587 local terms energy: -110.352183 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -31.450 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: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -300.069912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.069912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.492275 (E_RNA) where: Base-Base interactions energy: -196.930 where: short stacking energy: -95.908 Base-Backbone interact. energy: -0.690 local terms energy: -105.872048 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -394.793166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.793166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.827997 (E_RNA) where: Base-Base interactions energy: -274.122 where: short stacking energy: -124.400 Base-Backbone interact. energy: -0.028 local terms energy: -120.677341 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -382.693665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.693665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.814314 (E_RNA) where: Base-Base interactions energy: -265.756 where: short stacking energy: -110.880 Base-Backbone interact. energy: -0.209 local terms energy: -116.849276 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -372.326334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.326334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.471416 (E_RNA) where: Base-Base interactions energy: -259.177 where: short stacking energy: -114.340 Base-Backbone interact. energy: -0.001 local terms energy: -113.293047 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -359.626107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.626107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.023338 (E_RNA) where: Base-Base interactions energy: -245.692 where: short stacking energy: -111.039 Base-Backbone interact. energy: -0.145 local terms energy: -114.185575 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -31.174 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: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -369.639683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.639683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.695200 (E_RNA) where: Base-Base interactions energy: -255.674 where: short stacking energy: -113.481 Base-Backbone interact. energy: 3.482 local terms energy: -117.502647 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -354.799607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.799607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.908544 (E_RNA) where: Base-Base interactions energy: -238.851 where: short stacking energy: -105.010 Base-Backbone interact. energy: -0.004 local terms energy: -116.053177 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -335.085297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.085297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.415675 (E_RNA) where: Base-Base interactions energy: -221.020 where: short stacking energy: -89.689 Base-Backbone interact. energy: -0.118 local terms energy: -114.278187 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -31.740 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: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -341.095025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.095025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.863948 (E_RNA) where: Base-Base interactions energy: -240.079 where: short stacking energy: -100.969 Base-Backbone interact. energy: -0.588 local terms energy: -101.196710 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -28.508 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: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -339.814818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.814818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.238365 (E_RNA) where: Base-Base interactions energy: -238.148 where: short stacking energy: -109.454 Base-Backbone interact. energy: -0.301 local terms energy: -101.788931 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -293.681158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.681158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.340016 (E_RNA) where: Base-Base interactions energy: -192.549 where: short stacking energy: -80.935 Base-Backbone interact. energy: -0.895 local terms energy: -100.896443 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -391.905257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.905257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.210233 (E_RNA) where: Base-Base interactions energy: -262.700 where: short stacking energy: -118.702 Base-Backbone interact. energy: -0.001 local terms energy: -129.510142 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -388.966809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.966809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.013511 (E_RNA) where: Base-Base interactions energy: -259.195 where: short stacking energy: -109.278 Base-Backbone interact. energy: -0.082 local terms energy: -129.735930 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -371.522866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.522866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.597387 (E_RNA) where: Base-Base interactions energy: -256.520 where: short stacking energy: -114.124 Base-Backbone interact. energy: -0.139 local terms energy: -114.938109 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -365.675415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.675415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.696523 (E_RNA) where: Base-Base interactions energy: -241.708 where: short stacking energy: -109.438 Base-Backbone interact. energy: -0.088 local terms energy: -123.900565 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -371.293312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.293312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.755181 (E_RNA) where: Base-Base interactions energy: -246.804 where: short stacking energy: -108.732 Base-Backbone interact. energy: -0.382 local terms energy: -124.569478 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -350.266462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.266462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.452800 (E_RNA) where: Base-Base interactions energy: -243.126 where: short stacking energy: -102.094 Base-Backbone interact. energy: -0.070 local terms energy: -107.256288 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -28.925 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: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -322.865961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.865961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.470535 (E_RNA) where: Base-Base interactions energy: -219.462 where: short stacking energy: -88.490 Base-Backbone interact. energy: -0.209 local terms energy: -103.800205 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -23.190 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: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -332.981640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.981640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.193717 (E_RNA) where: Base-Base interactions energy: -229.686 where: short stacking energy: -96.014 Base-Backbone interact. energy: -0.205 local terms energy: -103.303163 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -28.431 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: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -338.260938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.260938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.391593 (E_RNA) where: Base-Base interactions energy: -243.145 where: short stacking energy: -102.769 Base-Backbone interact. energy: -0.104 local terms energy: -95.142462 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -320.112798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.112798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.619801 (E_RNA) where: Base-Base interactions energy: -214.140 where: short stacking energy: -100.175 Base-Backbone interact. energy: -1.362 local terms energy: -105.118663 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -11.858 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -34.151 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: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -382.240036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.240036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.320047 (E_RNA) where: Base-Base interactions energy: -265.051 where: short stacking energy: -112.590 Base-Backbone interact. energy: -0.020 local terms energy: -117.248986 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -400.790479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.790479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.857445 (E_RNA) where: Base-Base interactions energy: -272.111 where: short stacking energy: -126.499 Base-Backbone interact. energy: -0.497 local terms energy: -128.248895 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -35.427 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: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -370.811721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.811721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.130456 (E_RNA) where: Base-Base interactions energy: -245.991 where: short stacking energy: -103.540 Base-Backbone interact. energy: -0.209 local terms energy: -124.930142 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -34.798 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: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -365.940889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.940889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.105217 (E_RNA) where: Base-Base interactions energy: -253.587 where: short stacking energy: -105.079 Base-Backbone interact. energy: -0.023 local terms energy: -112.495735 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -364.933444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.933444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.227582 (E_RNA) where: Base-Base interactions energy: -256.103 where: short stacking energy: -110.633 Base-Backbone interact. energy: -0.080 local terms energy: -109.044204 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -371.228818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.228818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.521199 (E_RNA) where: Base-Base interactions energy: -254.467 where: short stacking energy: -114.200 Base-Backbone interact. energy: 1.597 local terms energy: -118.651145 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -34.783 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: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -347.349510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.349510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.401701 (E_RNA) where: Base-Base interactions energy: -242.104 where: short stacking energy: -105.753 Base-Backbone interact. energy: -0.334 local terms energy: -104.963615 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -336.278772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.278772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.586904 (E_RNA) where: Base-Base interactions energy: -235.579 where: short stacking energy: -94.434 Base-Backbone interact. energy: 0.154 local terms energy: -101.161901 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -321.356022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.356022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.773231 (E_RNA) where: Base-Base interactions energy: -214.482 where: short stacking energy: -83.288 Base-Backbone interact. energy: -0.276 local terms energy: -107.014789 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -331.272722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.272722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.737430 (E_RNA) where: Base-Base interactions energy: -231.117 where: short stacking energy: -100.882 Base-Backbone interact. energy: -0.086 local terms energy: -100.534741 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -27.369 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: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -385.109306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.109306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.120335 (E_RNA) where: Base-Base interactions energy: -258.519 where: short stacking energy: -109.127 Base-Backbone interact. energy: -0.016 local terms energy: -126.584901 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -33.791 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: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -384.318836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.318836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.440247 (E_RNA) where: Base-Base interactions energy: -258.221 where: short stacking energy: -113.080 Base-Backbone interact. energy: -0.176 local terms energy: -126.043547 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -376.470859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.470859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.583763 (E_RNA) where: Base-Base interactions energy: -261.230 where: short stacking energy: -115.638 Base-Backbone interact. energy: -0.001 local terms energy: -115.352784 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -32.430 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: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -379.961391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.961391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.056683 (E_RNA) where: Base-Base interactions energy: -254.867 where: short stacking energy: -108.088 Base-Backbone interact. energy: -0.004 local terms energy: -125.185729 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -368.566525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.566525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.640999 (E_RNA) where: Base-Base interactions energy: -254.223 where: short stacking energy: -112.602 Base-Backbone interact. energy: -0.024 local terms energy: -114.394616 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -346.876541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.876541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.177576 (E_RNA) where: Base-Base interactions energy: -243.063 where: short stacking energy: -106.756 Base-Backbone interact. energy: -0.127 local terms energy: -103.987569 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -334.565604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.565604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.812854 (E_RNA) where: Base-Base interactions energy: -229.255 where: short stacking energy: -97.049 Base-Backbone interact. energy: -0.005 local terms energy: -105.552518 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -335.743583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.743583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.079659 (E_RNA) where: Base-Base interactions energy: -235.008 where: short stacking energy: -105.567 Base-Backbone interact. energy: -0.044 local terms energy: -101.028021 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -35.262 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: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -328.204459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.204459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.052683 (E_RNA) where: Base-Base interactions energy: -232.080 where: short stacking energy: -98.987 Base-Backbone interact. energy: -0.011 local terms energy: -96.962195 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -29.841 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: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -324.409854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.409854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.974322 (E_RNA) where: Base-Base interactions energy: -223.143 where: short stacking energy: -100.618 Base-Backbone interact. energy: -0.331 local terms energy: -101.501052 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -28.901 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: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -392.222396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.222396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.368006 (E_RNA) where: Base-Base interactions energy: -264.771 where: short stacking energy: -126.221 Base-Backbone interact. energy: -0.061 local terms energy: -127.536281 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -38.436 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: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -394.218765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.218765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.450207 (E_RNA) where: Base-Base interactions energy: -275.516 where: short stacking energy: -118.725 Base-Backbone interact. energy: -0.217 local terms energy: -118.717064 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -377.632056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.632056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.685158 (E_RNA) where: Base-Base interactions energy: -262.563 where: short stacking energy: -111.525 Base-Backbone interact. energy: -0.722 local terms energy: -114.399326 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -372.787589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.787589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.856713 (E_RNA) where: Base-Base interactions energy: -252.265 where: short stacking energy: -110.740 Base-Backbone interact. energy: -0.218 local terms energy: -120.373805 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -32.158 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -366.042644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.042644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.209608 (E_RNA) where: Base-Base interactions energy: -247.944 where: short stacking energy: -111.346 Base-Backbone interact. energy: -0.020 local terms energy: -118.245853 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -36.153 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: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -357.085885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.085885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.382131 (E_RNA) where: Base-Base interactions energy: -240.760 where: short stacking energy: -112.555 Base-Backbone interact. energy: -0.433 local terms energy: -116.189496 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -33.624 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: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -344.895685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.895685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.083726 (E_RNA) where: Base-Base interactions energy: -239.035 where: short stacking energy: -105.572 Base-Backbone interact. energy: -0.008 local terms energy: -106.040223 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -340.927475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.927475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.657506 (E_RNA) where: Base-Base interactions energy: -241.990 where: short stacking energy: -104.367 Base-Backbone interact. energy: 0.607 local terms energy: -100.274078 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -31.974 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: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -325.758301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.758301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.166377 (E_RNA) where: Base-Base interactions energy: -222.986 where: short stacking energy: -97.985 Base-Backbone interact. energy: -0.002 local terms energy: -103.178506 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -321.901666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.901666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.469255 (E_RNA) where: Base-Base interactions energy: -227.706 where: short stacking energy: -93.021 Base-Backbone interact. energy: -0.340 local terms energy: -94.423066 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -29.505 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: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -403.381814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.381814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.603058 (E_RNA) where: Base-Base interactions energy: -270.876 where: short stacking energy: -117.213 Base-Backbone interact. energy: -0.000 local terms energy: -132.726414 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -36.791 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: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -385.016221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.016221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.276972 (E_RNA) where: Base-Base interactions energy: -267.510 where: short stacking energy: -113.509 Base-Backbone interact. energy: -0.638 local terms energy: -117.128768 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -36.349 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: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -378.757863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.757863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.915610 (E_RNA) where: Base-Base interactions energy: -258.681 where: short stacking energy: -114.361 Base-Backbone interact. energy: -0.395 local terms energy: -119.839632 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -374.471094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.471094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.668263 (E_RNA) where: Base-Base interactions energy: -263.927 where: short stacking energy: -120.224 Base-Backbone interact. energy: -0.171 local terms energy: -110.570492 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -33.591 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: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -373.271031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.271031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.582577 (E_RNA) where: Base-Base interactions energy: -253.305 where: short stacking energy: -112.160 Base-Backbone interact. energy: -0.666 local terms energy: -119.611636 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -354.227028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.227028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.425185 (E_RNA) where: Base-Base interactions energy: -236.981 where: short stacking energy: -107.077 Base-Backbone interact. energy: -0.132 local terms energy: -117.311413 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -32.210 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: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -360.394814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.394814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.519329 (E_RNA) where: Base-Base interactions energy: -251.848 where: short stacking energy: -110.388 Base-Backbone interact. energy: -0.240 local terms energy: -108.431276 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -348.604596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.604596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.731619 (E_RNA) where: Base-Base interactions energy: -241.940 where: short stacking energy: -114.772 Base-Backbone interact. energy: -0.001 local terms energy: -106.791148 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -35.015 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: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -325.801651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.801651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.977523 (E_RNA) where: Base-Base interactions energy: -224.576 where: short stacking energy: -91.752 Base-Backbone interact. energy: -0.059 local terms energy: -101.342767 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -329.767236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.767236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.928149 (E_RNA) where: Base-Base interactions energy: -223.607 where: short stacking energy: -98.205 Base-Backbone interact. energy: -0.880 local terms energy: -105.441033 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -393.647629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.647629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.756054 (E_RNA) where: Base-Base interactions energy: -274.964 where: short stacking energy: -123.535 Base-Backbone interact. energy: -0.002 local terms energy: -118.789966 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -388.941993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.941993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.029138 (E_RNA) where: Base-Base interactions energy: -258.211 where: short stacking energy: -115.186 Base-Backbone interact. energy: -0.001 local terms energy: -130.817209 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -377.337468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.337468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.869145 (E_RNA) where: Base-Base interactions energy: -254.118 where: short stacking energy: -109.840 Base-Backbone interact. energy: -0.668 local terms energy: -123.083238 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -35.814 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: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -370.360435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.360435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.496968 (E_RNA) where: Base-Base interactions energy: -263.948 where: short stacking energy: -115.773 Base-Backbone interact. energy: -0.012 local terms energy: -106.536999 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -369.682602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.682602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.942782 (E_RNA) where: Base-Base interactions energy: -255.763 where: short stacking energy: -105.895 Base-Backbone interact. energy: -0.005 local terms energy: -114.175102 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -353.225422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.225422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.272596 (E_RNA) where: Base-Base interactions energy: -243.801 where: short stacking energy: -112.865 Base-Backbone interact. energy: -0.056 local terms energy: -109.415585 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -35.541 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: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -352.893369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.893369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.118308 (E_RNA) where: Base-Base interactions energy: -247.721 where: short stacking energy: -108.569 Base-Backbone interact. energy: -0.358 local terms energy: -105.039510 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -29.705 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: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -344.252428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.252428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.528268 (E_RNA) where: Base-Base interactions energy: -230.030 where: short stacking energy: -102.684 Base-Backbone interact. energy: -0.420 local terms energy: -114.078525 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -331.545175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.545175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.792436 (E_RNA) where: Base-Base interactions energy: -230.179 where: short stacking energy: -103.422 Base-Backbone interact. energy: -0.035 local terms energy: -101.578570 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -27.961 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: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -286.043946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.043946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.888542 (E_RNA) where: Base-Base interactions energy: -204.025 where: short stacking energy: -75.983 Base-Backbone interact. energy: -0.166 local terms energy: -85.697463 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -12.068 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -392.564290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.564290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.849336 (E_RNA) where: Base-Base interactions energy: -272.194 where: short stacking energy: -122.474 Base-Backbone interact. energy: -0.240 local terms energy: -120.416048 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -387.709446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.709446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.802252 (E_RNA) where: Base-Base interactions energy: -256.259 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.529 local terms energy: -131.014668 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -386.280856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.280856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.365145 (E_RNA) where: Base-Base interactions energy: -266.188 where: short stacking energy: -118.985 Base-Backbone interact. energy: -0.285 local terms energy: -119.892130 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -370.466092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.466092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.660700 (E_RNA) where: Base-Base interactions energy: -250.857 where: short stacking energy: -114.116 Base-Backbone interact. energy: -0.037 local terms energy: -119.767593 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -353.145814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.145814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.844240 (E_RNA) where: Base-Base interactions energy: -243.303 where: short stacking energy: -103.217 Base-Backbone interact. energy: -0.027 local terms energy: -110.514202 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -30.645 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: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -358.942931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.942931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.146267 (E_RNA) where: Base-Base interactions energy: -243.630 where: short stacking energy: -109.568 Base-Backbone interact. energy: -0.043 local terms energy: -115.473347 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -32.629 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: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -356.820840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.820840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.903806 (E_RNA) where: Base-Base interactions energy: -239.437 where: short stacking energy: -104.426 Base-Backbone interact. energy: -0.005 local terms energy: -117.462458 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -320.825698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.825698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.303993 (E_RNA) where: Base-Base interactions energy: -229.245 where: short stacking energy: -101.629 Base-Backbone interact. energy: -0.015 local terms energy: -92.044344 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -31.554 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: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -322.069968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.069968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.622292 (E_RNA) where: Base-Base interactions energy: -211.686 where: short stacking energy: -89.044 Base-Backbone interact. energy: -0.000 local terms energy: -110.935560 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -29.042 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: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -290.290662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.290662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.139666 (E_RNA) where: Base-Base interactions energy: -200.511 where: short stacking energy: -84.392 Base-Backbone interact. energy: -0.147 local terms energy: -90.482140 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -26.873 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: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -394.926820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.926820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.103206 (E_RNA) where: Base-Base interactions energy: -267.978 where: short stacking energy: -115.715 Base-Backbone interact. energy: -0.556 local terms energy: -126.569464 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -381.205281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.205281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.295425 (E_RNA) where: Base-Base interactions energy: -256.126 where: short stacking energy: -118.035 Base-Backbone interact. energy: -0.052 local terms energy: -125.117971 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -375.051047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.051047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.310463 (E_RNA) where: Base-Base interactions energy: -250.614 where: short stacking energy: -113.151 Base-Backbone interact. energy: -0.005 local terms energy: -124.691608 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -33.500 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: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -365.158599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.158599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.222751 (E_RNA) where: Base-Base interactions energy: -254.586 where: short stacking energy: -113.213 Base-Backbone interact. energy: -0.197 local terms energy: -110.439689 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -31.808 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: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -362.303788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.303788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.599272 (E_RNA) where: Base-Base interactions energy: -241.635 where: short stacking energy: -108.003 Base-Backbone interact. energy: -0.157 local terms energy: -120.807269 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -34.113 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: 240 Temperature: 1.150000 Total energy: -348.170154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.170154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.282909 (E_RNA) where: Base-Base interactions energy: -242.214 where: short stacking energy: -108.254 Base-Backbone interact. energy: -0.129 local terms energy: -105.940072 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -331.041152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.041152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.072697 (E_RNA) where: Base-Base interactions energy: -222.728 where: short stacking energy: -91.322 Base-Backbone interact. energy: -0.008 local terms energy: -109.336078 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -29.175 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: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -334.396470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.396470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.851903 (E_RNA) where: Base-Base interactions energy: -231.777 where: short stacking energy: -99.049 Base-Backbone interact. energy: -0.176 local terms energy: -102.898612 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -30.741 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -339.606528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.606528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.125993 (E_RNA) where: Base-Base interactions energy: -238.673 where: short stacking energy: -110.506 Base-Backbone interact. energy: -0.117 local terms energy: -101.335932 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -32.831 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: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -292.534436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.534436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.343584 (E_RNA) where: Base-Base interactions energy: -196.990 where: short stacking energy: -83.976 Base-Backbone interact. energy: -0.017 local terms energy: -96.336901 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -27.547 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: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -393.649898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.649898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.667169 (E_RNA) where: Base-Base interactions energy: -266.147 where: short stacking energy: -114.065 Base-Backbone interact. energy: -0.063 local terms energy: -127.456811 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -33.914 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: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -389.900518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.900518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.930187 (E_RNA) where: Base-Base interactions energy: -271.447 where: short stacking energy: -120.941 Base-Backbone interact. energy: -0.194 local terms energy: -118.289110 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -385.488684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.488684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.820169 (E_RNA) where: Base-Base interactions energy: -262.873 where: short stacking energy: -115.177 Base-Backbone interact. energy: -0.002 local terms energy: -122.945118 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -38.382 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: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -377.294221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.294221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.431269 (E_RNA) where: Base-Base interactions energy: -252.660 where: short stacking energy: -115.042 Base-Backbone interact. energy: -1.044 local terms energy: -123.727636 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -354.697126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.697126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.934364 (E_RNA) where: Base-Base interactions energy: -240.342 where: short stacking energy: -112.153 Base-Backbone interact. energy: -0.090 local terms energy: -114.502771 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -33.777 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: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -340.767765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.767765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.322869 (E_RNA) where: Base-Base interactions energy: -232.568 where: short stacking energy: -103.817 Base-Backbone interact. energy: -0.223 local terms energy: -108.531828 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -356.730383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.730383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.879346 (E_RNA) where: Base-Base interactions energy: -245.298 where: short stacking energy: -108.635 Base-Backbone interact. energy: -0.214 local terms energy: -111.368088 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -356.445412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.445412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.869538 (E_RNA) where: Base-Base interactions energy: -244.954 where: short stacking energy: -112.682 Base-Backbone interact. energy: -0.171 local terms energy: -111.744441 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -332.029551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.029551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.267424 (E_RNA) where: Base-Base interactions energy: -223.337 where: short stacking energy: -100.637 Base-Backbone interact. energy: -0.033 local terms energy: -108.897222 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -31.261 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: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -322.789956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.789956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.383396 (E_RNA) where: Base-Base interactions energy: -222.059 where: short stacking energy: -103.334 Base-Backbone interact. energy: 1.807 local terms energy: -103.131366 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -29.613 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: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -388.228446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.228446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.488698 (E_RNA) where: Base-Base interactions energy: -259.431 where: short stacking energy: -118.305 Base-Backbone interact. energy: -0.031 local terms energy: -129.025860 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -38.924 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: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -395.407583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.407583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.448437 (E_RNA) where: Base-Base interactions energy: -263.409 where: short stacking energy: -119.440 Base-Backbone interact. energy: -0.015 local terms energy: -132.024302 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -38.898 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: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -375.580533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.580533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.717798 (E_RNA) where: Base-Base interactions energy: -256.758 where: short stacking energy: -117.799 Base-Backbone interact. energy: -0.005 local terms energy: -118.954744 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -368.414482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.414482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.697228 (E_RNA) where: Base-Base interactions energy: -251.037 where: short stacking energy: -113.167 Base-Backbone interact. energy: -1.207 local terms energy: -116.453497 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -33.288 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: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -349.191664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.191664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.336247 (E_RNA) where: Base-Base interactions energy: -237.825 where: short stacking energy: -100.079 Base-Backbone interact. energy: -0.471 local terms energy: -111.040524 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -32.811 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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -347.318627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.318627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.405875 (E_RNA) where: Base-Base interactions energy: -242.095 where: short stacking energy: -112.013 Base-Backbone interact. energy: 0.375 local terms energy: -105.686625 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -345.250866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.250866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.461294 (E_RNA) where: Base-Base interactions energy: -245.216 where: short stacking energy: -108.558 Base-Backbone interact. energy: 0.525 local terms energy: -100.770828 where: bonds (distance) C4'-P energy: -8.527 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -32.979 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: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -342.670141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.670141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.282440 (E_RNA) where: Base-Base interactions energy: -238.519 where: short stacking energy: -112.191 Base-Backbone interact. energy: -0.182 local terms energy: -104.581500 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -32.224 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: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -344.158960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.158960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.336522 (E_RNA) where: Base-Base interactions energy: -245.643 where: short stacking energy: -107.534 Base-Backbone interact. energy: -0.183 local terms energy: -98.510451 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -34.368 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: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -323.676887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.676887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.825675 (E_RNA) where: Base-Base interactions energy: -221.887 where: short stacking energy: -90.485 Base-Backbone interact. energy: -0.833 local terms energy: -101.106308 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -380.741796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.741796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.901410 (E_RNA) where: Base-Base interactions energy: -257.244 where: short stacking energy: -112.847 Base-Backbone interact. energy: -0.001 local terms energy: -123.656920 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -389.193721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.193721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.520206 (E_RNA) where: Base-Base interactions energy: -269.588 where: short stacking energy: -123.809 Base-Backbone interact. energy: -0.218 local terms energy: -119.713893 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -377.346251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.346251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.501130 (E_RNA) where: Base-Base interactions energy: -253.680 where: short stacking energy: -115.331 Base-Backbone interact. energy: -0.041 local terms energy: -123.779850 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -362.346341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.346341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.578516 (E_RNA) where: Base-Base interactions energy: -257.117 where: short stacking energy: -118.281 Base-Backbone interact. energy: -0.033 local terms energy: -105.428380 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -34.094 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: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -355.048796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.048796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.189905 (E_RNA) where: Base-Base interactions energy: -237.827 where: short stacking energy: -112.484 Base-Backbone interact. energy: -0.428 local terms energy: -116.935026 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -31.886 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: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -355.200571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.200571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.558925 (E_RNA) where: Base-Base interactions energy: -244.366 where: short stacking energy: -113.284 Base-Backbone interact. energy: 0.063 local terms energy: -111.255755 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -34.347 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: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -342.745063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.745063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.847872 (E_RNA) where: Base-Base interactions energy: -233.946 where: short stacking energy: -102.178 Base-Backbone interact. energy: -1.191 local terms energy: -107.711296 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -32.929 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: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -343.817142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.817142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.249039 (E_RNA) where: Base-Base interactions energy: -227.682 where: short stacking energy: -97.175 Base-Backbone interact. energy: -0.008 local terms energy: -116.558586 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -345.355172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.355172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.589418 (E_RNA) where: Base-Base interactions energy: -240.437 where: short stacking energy: -106.761 Base-Backbone interact. energy: 0.868 local terms energy: -106.020028 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -318.460441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.460441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.555996 (E_RNA) where: Base-Base interactions energy: -217.200 where: short stacking energy: -95.686 Base-Backbone interact. energy: -0.152 local terms energy: -102.203737 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -29.421 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: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -394.380421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.380421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.485936 (E_RNA) where: Base-Base interactions energy: -277.330 where: short stacking energy: -122.467 Base-Backbone interact. energy: -0.001 local terms energy: -117.154921 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -380.312857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.312857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.357880 (E_RNA) where: Base-Base interactions energy: -257.736 where: short stacking energy: -115.078 Base-Backbone interact. energy: -0.806 local terms energy: -121.815917 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -382.134789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.134789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.409876 (E_RNA) where: Base-Base interactions energy: -252.286 where: short stacking energy: -121.779 Base-Backbone interact. energy: 0.017 local terms energy: -130.140742 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -368.486049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.486049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.630545 (E_RNA) where: Base-Base interactions energy: -252.548 where: short stacking energy: -113.073 Base-Backbone interact. energy: -0.040 local terms energy: -116.042494 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -367.631069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.631069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.737119 (E_RNA) where: Base-Base interactions energy: -244.614 where: short stacking energy: -112.406 Base-Backbone interact. energy: -1.220 local terms energy: -121.903179 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -353.444263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.444263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.507677 (E_RNA) where: Base-Base interactions energy: -245.886 where: short stacking energy: -111.811 Base-Backbone interact. energy: -0.012 local terms energy: -107.609657 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -348.179047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.179047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.435072 (E_RNA) where: Base-Base interactions energy: -241.435 where: short stacking energy: -106.020 Base-Backbone interact. energy: -0.001 local terms energy: -106.999533 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -33.403 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: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -339.197843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.197843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.266447 (E_RNA) where: Base-Base interactions energy: -220.960 where: short stacking energy: -100.258 Base-Backbone interact. energy: -0.394 local terms energy: -117.912040 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -318.103027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.103027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.193517 (E_RNA) where: Base-Base interactions energy: -216.811 where: short stacking energy: -86.483 Base-Backbone interact. energy: -0.863 local terms energy: -100.519437 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -317.831837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.831837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.097797 (E_RNA) where: Base-Base interactions energy: -224.932 where: short stacking energy: -93.902 Base-Backbone interact. energy: -0.140 local terms energy: -93.025996 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -28.306 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -394.424782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.424782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.656094 (E_RNA) where: Base-Base interactions energy: -262.182 where: short stacking energy: -119.923 Base-Backbone interact. energy: -0.082 local terms energy: -132.392358 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -398.912535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.912535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.991111 (E_RNA) where: Base-Base interactions energy: -273.703 where: short stacking energy: -126.539 Base-Backbone interact. energy: -0.209 local terms energy: -125.078535 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -387.859890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.859890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.998642 (E_RNA) where: Base-Base interactions energy: -262.655 where: short stacking energy: -117.444 Base-Backbone interact. energy: -0.244 local terms energy: -125.099186 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -372.108928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.108928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.495238 (E_RNA) where: Base-Base interactions energy: -246.711 where: short stacking energy: -109.592 Base-Backbone interact. energy: -0.414 local terms energy: -125.370165 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -383.280169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.280169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.293274 (E_RNA) where: Base-Base interactions energy: -267.389 where: short stacking energy: -114.818 Base-Backbone interact. energy: -0.100 local terms energy: -115.804348 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -33.632 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: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -356.437184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.437184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.792265 (E_RNA) where: Base-Base interactions energy: -239.486 where: short stacking energy: -105.123 Base-Backbone interact. energy: -0.006 local terms energy: -117.300511 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -32.541 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: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -340.819569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.819569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.147935 (E_RNA) where: Base-Base interactions energy: -235.890 where: short stacking energy: -105.781 Base-Backbone interact. energy: -0.005 local terms energy: -105.252485 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -341.080955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.080955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.228771 (E_RNA) where: Base-Base interactions energy: -232.982 where: short stacking energy: -104.460 Base-Backbone interact. energy: -0.039 local terms energy: -108.207545 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -335.430677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.430677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.909707 (E_RNA) where: Base-Base interactions energy: -234.098 where: short stacking energy: -93.014 Base-Backbone interact. energy: -0.117 local terms energy: -101.695018 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -30.907 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: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -306.464713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.464713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.976585 (E_RNA) where: Base-Base interactions energy: -206.257 where: short stacking energy: -89.463 Base-Backbone interact. energy: -0.538 local terms energy: -100.181538 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -24.279 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: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -395.497795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.497795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.504411 (E_RNA) where: Base-Base interactions energy: -264.951 where: short stacking energy: -123.979 Base-Backbone interact. energy: -0.056 local terms energy: -130.497461 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -393.429025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.429025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.583558 (E_RNA) where: Base-Base interactions energy: -268.310 where: short stacking energy: -121.207 Base-Backbone interact. energy: -0.157 local terms energy: -125.116238 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -387.303300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.303300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.403934 (E_RNA) where: Base-Base interactions energy: -266.532 where: short stacking energy: -124.821 Base-Backbone interact. energy: -0.282 local terms energy: -120.590138 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -379.039396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.039396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.276286 (E_RNA) where: Base-Base interactions energy: -260.183 where: short stacking energy: -119.702 Base-Backbone interact. energy: -0.000 local terms energy: -119.093299 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -361.431749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.431749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.856928 (E_RNA) where: Base-Base interactions energy: -244.717 where: short stacking energy: -100.497 Base-Backbone interact. energy: -0.027 local terms energy: -117.112516 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -344.865404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.865404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.141398 (E_RNA) where: Base-Base interactions energy: -229.634 where: short stacking energy: -101.063 Base-Backbone interact. energy: -0.142 local terms energy: -115.366066 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -350.070646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.070646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.432297 (E_RNA) where: Base-Base interactions energy: -236.949 where: short stacking energy: -113.013 Base-Backbone interact. energy: -0.050 local terms energy: -113.433015 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -34.964 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -355.159948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.159948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.404618 (E_RNA) where: Base-Base interactions energy: -237.819 where: short stacking energy: -105.357 Base-Backbone interact. energy: -0.002 local terms energy: -117.583911 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -32.750 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: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -318.931794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.931794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.489084 (E_RNA) where: Base-Base interactions energy: -219.414 where: short stacking energy: -97.046 Base-Backbone interact. energy: -0.080 local terms energy: -99.994583 where: bonds (distance) C4'-P energy: -9.498 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -30.159 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: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -332.790944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.790944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.413720 (E_RNA) where: Base-Base interactions energy: -228.788 where: short stacking energy: -98.328 Base-Backbone interact. energy: 0.437 local terms energy: -105.062454 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -28.685 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: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -392.211343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.211343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.334290 (E_RNA) where: Base-Base interactions energy: -267.496 where: short stacking energy: -123.270 Base-Backbone interact. energy: -0.733 local terms energy: -124.105010 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -36.408 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: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -382.034313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.034313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.102050 (E_RNA) where: Base-Base interactions energy: -261.385 where: short stacking energy: -120.514 Base-Backbone interact. energy: -0.866 local terms energy: -119.850671 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -383.791567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.791567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.123018 (E_RNA) where: Base-Base interactions energy: -258.933 where: short stacking energy: -118.757 Base-Backbone interact. energy: -0.001 local terms energy: -125.189207 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -36.444 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: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -369.600577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.600577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.692599 (E_RNA) where: Base-Base interactions energy: -259.628 where: short stacking energy: -117.089 Base-Backbone interact. energy: -1.465 local terms energy: -108.600205 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -361.623525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.623525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.625837 (E_RNA) where: Base-Base interactions energy: -255.280 where: short stacking energy: -110.191 Base-Backbone interact. energy: -0.818 local terms energy: -105.527492 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -357.669877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.669877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.745631 (E_RNA) where: Base-Base interactions energy: -251.501 where: short stacking energy: -109.292 Base-Backbone interact. energy: -0.110 local terms energy: -106.134535 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -33.462 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: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -339.325132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.325132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.489726 (E_RNA) where: Base-Base interactions energy: -235.464 where: short stacking energy: -102.504 Base-Backbone interact. energy: -0.184 local terms energy: -103.841835 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -29.784 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: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -351.128895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.128895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.520082 (E_RNA) where: Base-Base interactions energy: -234.246 where: short stacking energy: -108.756 Base-Backbone interact. energy: -0.632 local terms energy: -116.642595 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -35.852 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: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -311.798032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.798032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.921695 (E_RNA) where: Base-Base interactions energy: -217.021 where: short stacking energy: -81.777 Base-Backbone interact. energy: 0.164 local terms energy: -95.064881 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -318.173147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.173147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.215822 (E_RNA) where: Base-Base interactions energy: -223.229 where: short stacking energy: -95.863 Base-Backbone interact. energy: -0.103 local terms energy: -94.883955 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -401.836509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.836509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.968093 (E_RNA) where: Base-Base interactions energy: -276.015 where: short stacking energy: -123.698 Base-Backbone interact. energy: -0.001 local terms energy: -125.951544 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -386.389069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.389069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.473055 (E_RNA) where: Base-Base interactions energy: -262.925 where: short stacking energy: -120.528 Base-Backbone interact. energy: -0.302 local terms energy: -123.245893 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -369.506294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.506294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.763188 (E_RNA) where: Base-Base interactions energy: -244.295 where: short stacking energy: -107.627 Base-Backbone interact. energy: -0.010 local terms energy: -125.458549 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -33.209 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: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -374.967847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.967847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.075937 (E_RNA) where: Base-Base interactions energy: -267.579 where: short stacking energy: -108.571 Base-Backbone interact. energy: -0.056 local terms energy: -107.440940 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -362.835953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.835953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.912232 (E_RNA) where: Base-Base interactions energy: -259.143 where: short stacking energy: -109.561 Base-Backbone interact. energy: -0.081 local terms energy: -103.688820 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -362.811567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.811567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.950180 (E_RNA) where: Base-Base interactions energy: -246.174 where: short stacking energy: -112.045 Base-Backbone interact. energy: -0.626 local terms energy: -116.150395 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -352.401044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.401044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.671499 (E_RNA) where: Base-Base interactions energy: -228.957 where: short stacking energy: -99.406 Base-Backbone interact. energy: -0.017 local terms energy: -123.697747 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -39.380 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: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -347.288869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.288869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.640327 (E_RNA) where: Base-Base interactions energy: -230.115 where: short stacking energy: -96.407 Base-Backbone interact. energy: 0.125 local terms energy: -117.649866 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -34.450 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: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -304.099865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.099865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.022866 (E_RNA) where: Base-Base interactions energy: -206.582 where: short stacking energy: -87.586 Base-Backbone interact. energy: -0.002 local terms energy: -98.438935 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -328.465099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.465099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.547548 (E_RNA) where: Base-Base interactions energy: -229.586 where: short stacking energy: -96.643 Base-Backbone interact. energy: -0.187 local terms energy: -98.774262 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -392.667556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.667556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.698353 (E_RNA) where: Base-Base interactions energy: -267.908 where: short stacking energy: -123.952 Base-Backbone interact. energy: -0.003 local terms energy: -124.787752 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -35.486 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: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -389.844252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.844252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.873513 (E_RNA) where: Base-Base interactions energy: -262.233 where: short stacking energy: -115.966 Base-Backbone interact. energy: -0.168 local terms energy: -127.472604 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -374.163077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.163077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.335737 (E_RNA) where: Base-Base interactions energy: -253.113 where: short stacking energy: -113.742 Base-Backbone interact. energy: -0.001 local terms energy: -121.221984 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -34.299 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: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -379.023225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.023225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.155859 (E_RNA) where: Base-Base interactions energy: -251.934 where: short stacking energy: -116.692 Base-Backbone interact. energy: 0.896 local terms energy: -128.117696 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -358.948373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.948373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.239185 (E_RNA) where: Base-Base interactions energy: -248.551 where: short stacking energy: -109.358 Base-Backbone interact. energy: -0.642 local terms energy: -110.047079 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -357.090124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.090124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.423676 (E_RNA) where: Base-Base interactions energy: -238.813 where: short stacking energy: -98.555 Base-Backbone interact. energy: -0.266 local terms energy: -118.344302 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -32.115 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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -354.577089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.577089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.865901 (E_RNA) where: Base-Base interactions energy: -236.995 where: short stacking energy: -108.432 Base-Backbone interact. energy: -0.008 local terms energy: -117.863461 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -33.282 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: 249 Temperature: 1.250000 Total energy: -336.693099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.693099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.011543 (E_RNA) where: Base-Base interactions energy: -230.818 where: short stacking energy: -105.816 Base-Backbone interact. energy: -0.198 local terms energy: -105.995596 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -342.589616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.589616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.080415 (E_RNA) where: Base-Base interactions energy: -223.762 where: short stacking energy: -99.793 Base-Backbone interact. energy: -0.666 local terms energy: -118.652661 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -326.142609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.142609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.461017 (E_RNA) where: Base-Base interactions energy: -228.328 where: short stacking energy: -104.069 Base-Backbone interact. energy: -0.607 local terms energy: -97.525676 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -26.576 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: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -395.687258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.687258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.730104 (E_RNA) where: Base-Base interactions energy: -273.365 where: short stacking energy: -120.246 Base-Backbone interact. energy: -1.178 local terms energy: -121.187080 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -392.546852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.546852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.716581 (E_RNA) where: Base-Base interactions energy: -268.102 where: short stacking energy: -115.667 Base-Backbone interact. energy: -0.316 local terms energy: -124.298182 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -366.834775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.834775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.988231 (E_RNA) where: Base-Base interactions energy: -251.720 where: short stacking energy: -99.546 Base-Backbone interact. energy: -1.053 local terms energy: -114.215604 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -365.883164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.883164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.238493 (E_RNA) where: Base-Base interactions energy: -247.298 where: short stacking energy: -110.167 Base-Backbone interact. energy: -0.108 local terms energy: -118.832733 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -358.427433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.427433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.586804 (E_RNA) where: Base-Base interactions energy: -240.783 where: short stacking energy: -112.420 Base-Backbone interact. energy: -0.006 local terms energy: -117.798239 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -34.661 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: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -366.920400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.920400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.974438 (E_RNA) where: Base-Base interactions energy: -256.619 where: short stacking energy: -117.555 Base-Backbone interact. energy: -0.743 local terms energy: -109.612584 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -345.697353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.697353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.873635 (E_RNA) where: Base-Base interactions energy: -244.847 where: short stacking energy: -107.815 Base-Backbone interact. energy: -0.005 local terms energy: -101.021243 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -365.374521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.374521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.413370 (E_RNA) where: Base-Base interactions energy: -249.371 where: short stacking energy: -107.653 Base-Backbone interact. energy: -0.001 local terms energy: -116.041305 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -323.805696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.805696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.348982 (E_RNA) where: Base-Base interactions energy: -224.334 where: short stacking energy: -90.847 Base-Backbone interact. energy: -0.058 local terms energy: -99.956893 where: bonds (distance) C4'-P energy: -10.336 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -31.546 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: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -339.168050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.168050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.348591 (E_RNA) where: Base-Base interactions energy: -229.422 where: short stacking energy: -103.426 Base-Backbone interact. energy: -0.045 local terms energy: -109.881975 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -32.232 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: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -390.633758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.633758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.174908 (E_RNA) where: Base-Base interactions energy: -267.033 where: short stacking energy: -122.677 Base-Backbone interact. energy: -2.489 local terms energy: -121.652832 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -37.304 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: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -375.958132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.958132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.098480 (E_RNA) where: Base-Base interactions energy: -263.140 where: short stacking energy: -118.955 Base-Backbone interact. energy: -0.432 local terms energy: -112.526103 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -378.430422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.430422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.484186 (E_RNA) where: Base-Base interactions energy: -262.741 where: short stacking energy: -114.916 Base-Backbone interact. energy: -0.019 local terms energy: -115.724209 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -371.259434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.259434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.548641 (E_RNA) where: Base-Base interactions energy: -251.520 where: short stacking energy: -116.106 Base-Backbone interact. energy: -0.708 local terms energy: -119.320726 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -364.154109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.154109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.377598 (E_RNA) where: Base-Base interactions energy: -255.075 where: short stacking energy: -116.846 Base-Backbone interact. energy: -0.036 local terms energy: -109.266285 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -360.972358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.972358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.448191 (E_RNA) where: Base-Base interactions energy: -241.701 where: short stacking energy: -109.522 Base-Backbone interact. energy: -0.024 local terms energy: -119.722667 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -29.340 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: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -355.428156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.428156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.578396 (E_RNA) where: Base-Base interactions energy: -241.671 where: short stacking energy: -111.600 Base-Backbone interact. energy: -0.506 local terms energy: -113.400716 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -33.997 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: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -352.793952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.793952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.194917 (E_RNA) where: Base-Base interactions energy: -242.141 where: short stacking energy: -106.834 Base-Backbone interact. energy: -0.590 local terms energy: -110.464096 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -33.129 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: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -338.115102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.115102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.580038 (E_RNA) where: Base-Base interactions energy: -235.035 where: short stacking energy: -105.794 Base-Backbone interact. energy: 1.091 local terms energy: -104.636687 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -32.489 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: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -335.382108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.382108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.586103 (E_RNA) where: Base-Base interactions energy: -229.026 where: short stacking energy: -103.390 Base-Backbone interact. energy: 0.173 local terms energy: -106.733345 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -30.160 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: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -400.456623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.456623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.602482 (E_RNA) where: Base-Base interactions energy: -276.051 where: short stacking energy: -120.332 Base-Backbone interact. energy: -0.321 local terms energy: -124.230713 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -36.177 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: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -390.858857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.858857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.940715 (E_RNA) where: Base-Base interactions energy: -262.099 where: short stacking energy: -121.539 Base-Backbone interact. energy: -0.886 local terms energy: -127.956046 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -370.196810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.196810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.247509 (E_RNA) where: Base-Base interactions energy: -253.090 where: short stacking energy: -117.569 Base-Backbone interact. energy: -0.654 local terms energy: -116.502815 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -34.923 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: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -370.336469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.336469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.486462 (E_RNA) where: Base-Base interactions energy: -253.220 where: short stacking energy: -118.926 Base-Backbone interact. energy: -0.389 local terms energy: -116.877559 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -35.803 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: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -367.706112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.706112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.141043 (E_RNA) where: Base-Base interactions energy: -257.070 where: short stacking energy: -116.867 Base-Backbone interact. energy: -0.366 local terms energy: -110.704618 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -36.807 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: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -356.230244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.230244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.376358 (E_RNA) where: Base-Base interactions energy: -251.198 where: short stacking energy: -109.402 Base-Backbone interact. energy: 0.019 local terms energy: -105.197825 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -28.839 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: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -347.879576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.879576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.988298 (E_RNA) where: Base-Base interactions energy: -237.218 where: short stacking energy: -110.311 Base-Backbone interact. energy: -0.004 local terms energy: -110.767092 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -342.807709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.807709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.892272 (E_RNA) where: Base-Base interactions energy: -235.647 where: short stacking energy: -101.432 Base-Backbone interact. energy: 0.056 local terms energy: -107.300446 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -320.651120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.651120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.940191 (E_RNA) where: Base-Base interactions energy: -219.904 where: short stacking energy: -90.126 Base-Backbone interact. energy: -0.143 local terms energy: -100.893239 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -325.486372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.486372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.697612 (E_RNA) where: Base-Base interactions energy: -225.314 where: short stacking energy: -91.011 Base-Backbone interact. energy: -0.393 local terms energy: -99.990956 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -405.082022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.082022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.474403 (E_RNA) where: Base-Base interactions energy: -276.924 where: short stacking energy: -123.533 Base-Backbone interact. energy: -0.002 local terms energy: -128.549095 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -36.072 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: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -379.511543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.511543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.764337 (E_RNA) where: Base-Base interactions energy: -260.455 where: short stacking energy: -127.405 Base-Backbone interact. energy: -0.004 local terms energy: -119.305252 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -34.637 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: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -375.786548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.786548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.929168 (E_RNA) where: Base-Base interactions energy: -254.601 where: short stacking energy: -109.962 Base-Backbone interact. energy: -0.000 local terms energy: -121.328260 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -36.630 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: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -366.768337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.768337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.886246 (E_RNA) where: Base-Base interactions energy: -248.482 where: short stacking energy: -117.313 Base-Backbone interact. energy: -0.321 local terms energy: -118.083607 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -363.770126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.770126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.271806 (E_RNA) where: Base-Base interactions energy: -247.167 where: short stacking energy: -110.273 Base-Backbone interact. energy: 1.337 local terms energy: -118.441886 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -34.000 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: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -369.511005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.511005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.711107 (E_RNA) where: Base-Base interactions energy: -253.935 where: short stacking energy: -108.228 Base-Backbone interact. energy: -0.182 local terms energy: -115.593341 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -361.415727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.415727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.664959 (E_RNA) where: Base-Base interactions energy: -239.840 where: short stacking energy: -111.008 Base-Backbone interact. energy: -0.087 local terms energy: -121.738678 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -34.011 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: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -343.186417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.186417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.881789 (E_RNA) where: Base-Base interactions energy: -236.053 where: short stacking energy: -99.865 Base-Backbone interact. energy: -0.004 local terms energy: -107.824187 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -30.694 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: 253 Temperature: 1.300000 Total energy: -339.242866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.242866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.481831 (E_RNA) where: Base-Base interactions energy: -249.560 where: short stacking energy: -101.053 Base-Backbone interact. energy: -0.693 local terms energy: -89.228101 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -319.828067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.828067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.658609 (E_RNA) where: Base-Base interactions energy: -214.742 where: short stacking energy: -94.045 Base-Backbone interact. energy: -0.037 local terms energy: -105.879451 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -405.692648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.692648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.942268 (E_RNA) where: Base-Base interactions energy: -271.246 where: short stacking energy: -130.134 Base-Backbone interact. energy: -0.001 local terms energy: -134.695177 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -394.301905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.301905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.483358 (E_RNA) where: Base-Base interactions energy: -270.071 where: short stacking energy: -117.814 Base-Backbone interact. energy: -0.150 local terms energy: -124.262547 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -32.512 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: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -375.848353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.848353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.359440 (E_RNA) where: Base-Base interactions energy: -253.772 where: short stacking energy: -119.603 Base-Backbone interact. energy: -0.873 local terms energy: -121.714488 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -36.777 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: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -366.470002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.470002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.516433 (E_RNA) where: Base-Base interactions energy: -255.302 where: short stacking energy: -109.382 Base-Backbone interact. energy: 3.141 local terms energy: -114.355017 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -362.042824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.042824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.464715 (E_RNA) where: Base-Base interactions energy: -251.205 where: short stacking energy: -110.768 Base-Backbone interact. energy: -0.290 local terms energy: -110.969445 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -367.804296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.804296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.918520 (E_RNA) where: Base-Base interactions energy: -252.634 where: short stacking energy: -115.976 Base-Backbone interact. energy: -0.628 local terms energy: -114.656484 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -353.494810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.494810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.701256 (E_RNA) where: Base-Base interactions energy: -234.989 where: short stacking energy: -99.826 Base-Backbone interact. energy: -0.113 local terms energy: -118.599178 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -339.235203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.235203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.319646 (E_RNA) where: Base-Base interactions energy: -229.428 where: short stacking energy: -91.670 Base-Backbone interact. energy: -0.087 local terms energy: -109.804198 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -31.848 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: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -338.949753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.949753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.052082 (E_RNA) where: Base-Base interactions energy: -237.821 where: short stacking energy: -98.615 Base-Backbone interact. energy: -0.597 local terms energy: -100.634398 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -9.110 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -316.241688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.241688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.260700 (E_RNA) where: Base-Base interactions energy: -215.825 where: short stacking energy: -92.083 Base-Backbone interact. energy: -0.037 local terms energy: -100.399120 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -396.305708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.305708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.348861 (E_RNA) where: Base-Base interactions energy: -268.498 where: short stacking energy: -124.862 Base-Backbone interact. energy: -0.311 local terms energy: -127.540745 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -380.342405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.342405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.424622 (E_RNA) where: Base-Base interactions energy: -260.622 where: short stacking energy: -121.598 Base-Backbone interact. energy: -0.587 local terms energy: -119.216090 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -378.539124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.539124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.581656 (E_RNA) where: Base-Base interactions energy: -253.412 where: short stacking energy: -116.037 Base-Backbone interact. energy: -0.521 local terms energy: -124.648444 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -369.827903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.827903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.160365 (E_RNA) where: Base-Base interactions energy: -251.825 where: short stacking energy: -105.406 Base-Backbone interact. energy: -0.050 local terms energy: -118.286048 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -33.531 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: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -360.603948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.603948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.935517 (E_RNA) where: Base-Base interactions energy: -241.242 where: short stacking energy: -109.349 Base-Backbone interact. energy: -2.580 local terms energy: -117.113423 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -33.093 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: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -362.328287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.328287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.592052 (E_RNA) where: Base-Base interactions energy: -235.908 where: short stacking energy: -103.193 Base-Backbone interact. energy: -0.235 local terms energy: -126.449900 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -37.144 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: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -347.331916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.331916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.646754 (E_RNA) where: Base-Base interactions energy: -236.862 where: short stacking energy: -103.442 Base-Backbone interact. energy: -0.418 local terms energy: -110.366224 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -30.113 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: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -345.554057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.554057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.564976 (E_RNA) where: Base-Base interactions energy: -236.311 where: short stacking energy: -104.681 Base-Backbone interact. energy: -0.308 local terms energy: -109.945793 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -28.096 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: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -324.808238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.808238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.384658 (E_RNA) where: Base-Base interactions energy: -228.018 where: short stacking energy: -99.235 Base-Backbone interact. energy: -0.269 local terms energy: -98.097612 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -314.445151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.445151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.763908 (E_RNA) where: Base-Base interactions energy: -215.089 where: short stacking energy: -92.353 Base-Backbone interact. energy: -0.014 local terms energy: -99.661027 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -23.654 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: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -393.157419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.157419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.204208 (E_RNA) where: Base-Base interactions energy: -276.008 where: short stacking energy: -117.504 Base-Backbone interact. energy: -0.002 local terms energy: -117.193665 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -38.197 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: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -385.006924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.006924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.131674 (E_RNA) where: Base-Base interactions energy: -263.627 where: short stacking energy: -108.968 Base-Backbone interact. energy: -0.730 local terms energy: -120.774665 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -380.322242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.322242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.410878 (E_RNA) where: Base-Base interactions energy: -256.091 where: short stacking energy: -118.245 Base-Backbone interact. energy: -0.463 local terms energy: -123.857287 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -37.637 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: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -364.111645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.111645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.616385 (E_RNA) where: Base-Base interactions energy: -250.141 where: short stacking energy: -111.338 Base-Backbone interact. energy: -0.734 local terms energy: -113.741875 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -33.065 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -364.276023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.276023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.610874 (E_RNA) where: Base-Base interactions energy: -251.507 where: short stacking energy: -112.691 Base-Backbone interact. energy: -0.067 local terms energy: -113.037459 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -352.870014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.870014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.418082 (E_RNA) where: Base-Base interactions energy: -237.305 where: short stacking energy: -105.530 Base-Backbone interact. energy: -0.338 local terms energy: -115.775425 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -351.291264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.291264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.732872 (E_RNA) where: Base-Base interactions energy: -237.394 where: short stacking energy: -109.642 Base-Backbone interact. energy: 0.058 local terms energy: -114.397246 where: bonds (distance) C4'-P energy: -10.344 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -344.367551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.367551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.529034 (E_RNA) where: Base-Base interactions energy: -233.470 where: short stacking energy: -88.968 Base-Backbone interact. energy: -0.143 local terms energy: -110.915864 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -30.211 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: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -327.074092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.074092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.153255 (E_RNA) where: Base-Base interactions energy: -234.824 where: short stacking energy: -110.149 Base-Backbone interact. energy: -0.115 local terms energy: -92.214997 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -338.426597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.426597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.641798 (E_RNA) where: Base-Base interactions energy: -239.775 where: short stacking energy: -97.842 Base-Backbone interact. energy: -0.306 local terms energy: -98.560970 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -393.741037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.741037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.037623 (E_RNA) where: Base-Base interactions energy: -270.092 where: short stacking energy: -112.063 Base-Backbone interact. energy: -0.096 local terms energy: -123.850030 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -378.342484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.342484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.524626 (E_RNA) where: Base-Base interactions energy: -265.986 where: short stacking energy: -115.023 Base-Backbone interact. energy: 1.537 local terms energy: -114.075830 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -380.306510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.306510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.443867 (E_RNA) where: Base-Base interactions energy: -259.398 where: short stacking energy: -113.684 Base-Backbone interact. energy: -0.004 local terms energy: -121.042553 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -361.254221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.254221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.388331 (E_RNA) where: Base-Base interactions energy: -246.400 where: short stacking energy: -106.367 Base-Backbone interact. energy: -0.431 local terms energy: -114.558035 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -361.771831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.771831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.092357 (E_RNA) where: Base-Base interactions energy: -248.591 where: short stacking energy: -112.750 Base-Backbone interact. energy: -0.013 local terms energy: -113.488121 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -35.565 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: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -352.606366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.606366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.984707 (E_RNA) where: Base-Base interactions energy: -239.685 where: short stacking energy: -109.106 Base-Backbone interact. energy: -0.682 local terms energy: -112.617642 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -30.333 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: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -339.983716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.983716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.186415 (E_RNA) where: Base-Base interactions energy: -241.698 where: short stacking energy: -105.647 Base-Backbone interact. energy: -0.072 local terms energy: -98.415948 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -342.996796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.996796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.365595 (E_RNA) where: Base-Base interactions energy: -234.413 where: short stacking energy: -106.551 Base-Backbone interact. energy: -0.025 local terms energy: -108.927155 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -32.788 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: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -325.574509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.574509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.178399 (E_RNA) where: Base-Base interactions energy: -226.360 where: short stacking energy: -96.013 Base-Backbone interact. energy: -0.017 local terms energy: -99.801588 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -30.151 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: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -331.628303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.628303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.195875 (E_RNA) where: Base-Base interactions energy: -231.687 where: short stacking energy: -104.086 Base-Backbone interact. energy: -0.306 local terms energy: -100.202997 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -32.987 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: 258 Temperature: 0.900000 Total energy: -386.197327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.197327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.290295 (E_RNA) where: Base-Base interactions energy: -266.937 where: short stacking energy: -124.835 Base-Backbone interact. energy: -0.016 local terms energy: -119.337541 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -378.505639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.505639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.654248 (E_RNA) where: Base-Base interactions energy: -255.557 where: short stacking energy: -109.649 Base-Backbone interact. energy: -0.007 local terms energy: -123.090576 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -370.108229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.108229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.252623 (E_RNA) where: Base-Base interactions energy: -259.269 where: short stacking energy: -109.428 Base-Backbone interact. energy: -0.700 local terms energy: -110.283321 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -375.370022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.370022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.999992 (E_RNA) where: Base-Base interactions energy: -253.855 where: short stacking energy: -112.418 Base-Backbone interact. energy: -0.004 local terms energy: -122.141697 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -36.182 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: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -360.937531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.937531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.099534 (E_RNA) where: Base-Base interactions energy: -242.851 where: short stacking energy: -105.258 Base-Backbone interact. energy: -0.294 local terms energy: -117.953983 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -353.795350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.795350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.934113 (E_RNA) where: Base-Base interactions energy: -238.560 where: short stacking energy: -114.233 Base-Backbone interact. energy: 0.592 local terms energy: -115.965596 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -343.620771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.620771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.090409 (E_RNA) where: Base-Base interactions energy: -239.974 where: short stacking energy: -106.081 Base-Backbone interact. energy: -0.112 local terms energy: -104.004567 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -32.454 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: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -332.225813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.225813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.388447 (E_RNA) where: Base-Base interactions energy: -232.685 where: short stacking energy: -101.566 Base-Backbone interact. energy: -0.618 local terms energy: -99.084958 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -31.493 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: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -329.452811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.452811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.630576 (E_RNA) where: Base-Base interactions energy: -233.404 where: short stacking energy: -100.908 Base-Backbone interact. energy: -0.038 local terms energy: -96.187826 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -26.946 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: 258 Temperature: 1.350000 Total energy: -323.624301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.624301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.961911 (E_RNA) where: Base-Base interactions energy: -218.347 where: short stacking energy: -88.826 Base-Backbone interact. energy: -0.058 local terms energy: -105.557794 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -30.263 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: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -392.003437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.003437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.082060 (E_RNA) where: Base-Base interactions energy: -267.546 where: short stacking energy: -113.611 Base-Backbone interact. energy: -0.245 local terms energy: -124.290789 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -386.125352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.125352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.323850 (E_RNA) where: Base-Base interactions energy: -264.318 where: short stacking energy: -116.105 Base-Backbone interact. energy: -0.012 local terms energy: -121.994639 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -377.131098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.131098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.152955 (E_RNA) where: Base-Base interactions energy: -263.599 where: short stacking energy: -112.562 Base-Backbone interact. energy: -0.406 local terms energy: -113.148460 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -366.072834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.072834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.255599 (E_RNA) where: Base-Base interactions energy: -253.947 where: short stacking energy: -118.687 Base-Backbone interact. energy: -0.565 local terms energy: -111.744159 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -35.111 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: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -368.595413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.595413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.698484 (E_RNA) where: Base-Base interactions energy: -253.615 where: short stacking energy: -118.498 Base-Backbone interact. energy: -0.013 local terms energy: -115.069854 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -355.708468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.708468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.777638 (E_RNA) where: Base-Base interactions energy: -242.267 where: short stacking energy: -101.344 Base-Backbone interact. energy: -0.061 local terms energy: -113.449910 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -31.190 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: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -349.861719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.861719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.082256 (E_RNA) where: Base-Base interactions energy: -246.849 where: short stacking energy: -106.681 Base-Backbone interact. energy: -0.112 local terms energy: -103.121611 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -332.617922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.617922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.093172 (E_RNA) where: Base-Base interactions energy: -223.276 where: short stacking energy: -97.522 Base-Backbone interact. energy: 0.000 local terms energy: -109.817063 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -31.491 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: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -341.182788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.182788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.620808 (E_RNA) where: Base-Base interactions energy: -237.636 where: short stacking energy: -109.122 Base-Backbone interact. energy: -0.176 local terms energy: -103.809716 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -330.914763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.914763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.984730 (E_RNA) where: Base-Base interactions energy: -232.032 where: short stacking energy: -94.205 Base-Backbone interact. energy: -0.105 local terms energy: -98.848360 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -389.954855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.954855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.034055 (E_RNA) where: Base-Base interactions energy: -262.518 where: short stacking energy: -121.670 Base-Backbone interact. energy: -0.014 local terms energy: -127.502329 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -384.598042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.598042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.733375 (E_RNA) where: Base-Base interactions energy: -259.976 where: short stacking energy: -112.709 Base-Backbone interact. energy: -0.021 local terms energy: -124.735979 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -370.301711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.301711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.452486 (E_RNA) where: Base-Base interactions energy: -247.551 where: short stacking energy: -103.966 Base-Backbone interact. energy: -0.967 local terms energy: -121.935097 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -371.492916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.492916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.621862 (E_RNA) where: Base-Base interactions energy: -246.366 where: short stacking energy: -115.157 Base-Backbone interact. energy: -1.347 local terms energy: -123.909197 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -372.749614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.749614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.898320 (E_RNA) where: Base-Base interactions energy: -251.636 where: short stacking energy: -115.223 Base-Backbone interact. energy: 0.111 local terms energy: -121.372708 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -353.322032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.322032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.553622 (E_RNA) where: Base-Base interactions energy: -239.700 where: short stacking energy: -108.606 Base-Backbone interact. energy: 0.018 local terms energy: -113.871768 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -29.485 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: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -348.540903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.540903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.716497 (E_RNA) where: Base-Base interactions energy: -237.427 where: short stacking energy: -100.998 Base-Backbone interact. energy: -0.107 local terms energy: -111.182113 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -344.816379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.816379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.974786 (E_RNA) where: Base-Base interactions energy: -239.765 where: short stacking energy: -105.420 Base-Backbone interact. energy: 0.266 local terms energy: -105.475960 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -324.951958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.951958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.283378 (E_RNA) where: Base-Base interactions energy: -214.119 where: short stacking energy: -93.337 Base-Backbone interact. energy: -0.053 local terms energy: -111.110992 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -329.016045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.016045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.501922 (E_RNA) where: Base-Base interactions energy: -215.800 where: short stacking energy: -84.654 Base-Backbone interact. energy: -0.011 local terms energy: -113.690749 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -33.166 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: 261 Temperature: 0.900000 Total energy: -371.789424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.789424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.058400 (E_RNA) where: Base-Base interactions energy: -249.301 where: short stacking energy: -107.591 Base-Backbone interact. energy: -0.416 local terms energy: -122.341042 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -387.893108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.893108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.207144 (E_RNA) where: Base-Base interactions energy: -260.611 where: short stacking energy: -115.038 Base-Backbone interact. energy: -0.112 local terms energy: -127.484169 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -35.804 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: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -384.931436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.931436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.941077 (E_RNA) where: Base-Base interactions energy: -261.489 where: short stacking energy: -118.489 Base-Backbone interact. energy: -2.350 local terms energy: -121.102184 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -369.563004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.563004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.905432 (E_RNA) where: Base-Base interactions energy: -247.012 where: short stacking energy: -110.190 Base-Backbone interact. energy: -0.424 local terms energy: -122.469108 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -362.417218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.417218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.573631 (E_RNA) where: Base-Base interactions energy: -236.311 where: short stacking energy: -106.039 Base-Backbone interact. energy: -0.149 local terms energy: -126.113930 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -365.180504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.180504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.239889 (E_RNA) where: Base-Base interactions energy: -251.018 where: short stacking energy: -111.703 Base-Backbone interact. energy: -0.168 local terms energy: -114.053722 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -341.320091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.320091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.635970 (E_RNA) where: Base-Base interactions energy: -243.545 where: short stacking energy: -103.188 Base-Backbone interact. energy: -0.062 local terms energy: -98.028163 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -325.535946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.535946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.249406 (E_RNA) where: Base-Base interactions energy: -227.940 where: short stacking energy: -88.924 Base-Backbone interact. energy: -0.174 local terms energy: -98.134960 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -23.768 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: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -334.503847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.503847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.913541 (E_RNA) where: Base-Base interactions energy: -229.297 where: short stacking energy: -99.971 Base-Backbone interact. energy: -0.006 local terms energy: -105.609866 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -29.504 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: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -317.942849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.942849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.076560 (E_RNA) where: Base-Base interactions energy: -209.736 where: short stacking energy: -85.769 Base-Backbone interact. energy: -0.117 local terms energy: -108.222846 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -384.544172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.544172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.717315 (E_RNA) where: Base-Base interactions energy: -254.428 where: short stacking energy: -117.994 Base-Backbone interact. energy: -0.718 local terms energy: -129.571751 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -382.031181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.031181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.126621 (E_RNA) where: Base-Base interactions energy: -256.199 where: short stacking energy: -112.864 Base-Backbone interact. energy: -0.087 local terms energy: -125.840305 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -381.743329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.743329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.876959 (E_RNA) where: Base-Base interactions energy: -260.600 where: short stacking energy: -121.468 Base-Backbone interact. energy: -0.068 local terms energy: -121.209484 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -362.146412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.146412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.685701 (E_RNA) where: Base-Base interactions energy: -250.045 where: short stacking energy: -109.080 Base-Backbone interact. energy: -0.010 local terms energy: -112.631301 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -358.693520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.693520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.031480 (E_RNA) where: Base-Base interactions energy: -242.485 where: short stacking energy: -110.303 Base-Backbone interact. energy: -0.321 local terms energy: -116.225831 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -358.853586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.853586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.904783 (E_RNA) where: Base-Base interactions energy: -242.284 where: short stacking energy: -98.959 Base-Backbone interact. energy: -0.025 local terms energy: -116.596428 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -33.493 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: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -345.597743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.597743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.993201 (E_RNA) where: Base-Base interactions energy: -235.408 where: short stacking energy: -94.993 Base-Backbone interact. energy: -0.265 local terms energy: -110.320133 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -339.509552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.509552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.796992 (E_RNA) where: Base-Base interactions energy: -231.888 where: short stacking energy: -98.895 Base-Backbone interact. energy: -0.192 local terms energy: -107.716691 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -337.130195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.130195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.370362 (E_RNA) where: Base-Base interactions energy: -233.602 where: short stacking energy: -98.684 Base-Backbone interact. energy: -0.074 local terms energy: -103.695178 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -337.818737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.818737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.235663 (E_RNA) where: Base-Base interactions energy: -228.806 where: short stacking energy: -94.793 Base-Backbone interact. energy: -1.095 local terms energy: -108.334206 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -29.948 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: -398.508419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.508419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.650857 (E_RNA) where: Base-Base interactions energy: -273.631 where: short stacking energy: -118.231 Base-Backbone interact. energy: -0.019 local terms energy: -125.001003 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -34.357 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: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -379.566187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.566187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.779928 (E_RNA) where: Base-Base interactions energy: -257.884 where: short stacking energy: -119.860 Base-Backbone interact. energy: -0.503 local terms energy: -121.393160 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -374.548514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.548514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.975034 (E_RNA) where: Base-Base interactions energy: -259.569 where: short stacking energy: -117.358 Base-Backbone interact. energy: -0.008 local terms energy: -115.398032 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -32.191 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: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -380.079971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.079971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.306732 (E_RNA) where: Base-Base interactions energy: -260.619 where: short stacking energy: -111.984 Base-Backbone interact. energy: -0.026 local terms energy: -119.662098 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -33.169 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: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -367.209857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.209857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.395856 (E_RNA) where: Base-Base interactions energy: -249.213 where: short stacking energy: -114.830 Base-Backbone interact. energy: -0.081 local terms energy: -118.102195 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -357.872363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.872363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.894128 (E_RNA) where: Base-Base interactions energy: -248.713 where: short stacking energy: -106.040 Base-Backbone interact. energy: -0.240 local terms energy: -108.941881 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -356.007159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.007159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.231562 (E_RNA) where: Base-Base interactions energy: -247.313 where: short stacking energy: -102.362 Base-Backbone interact. energy: -0.071 local terms energy: -108.847881 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -337.792718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.792718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.822777 (E_RNA) where: Base-Base interactions energy: -233.563 where: short stacking energy: -105.767 Base-Backbone interact. energy: -0.203 local terms energy: -104.056769 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -335.250991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.250991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.547364 (E_RNA) where: Base-Base interactions energy: -226.354 where: short stacking energy: -88.672 Base-Backbone interact. energy: -0.768 local terms energy: -108.425963 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -31.393 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: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -328.885831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.885831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.021868 (E_RNA) where: Base-Base interactions energy: -228.640 where: short stacking energy: -98.806 Base-Backbone interact. energy: -0.017 local terms energy: -100.365295 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -30.760 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: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -391.228171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.228171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.310450 (E_RNA) where: Base-Base interactions energy: -269.788 where: short stacking energy: -125.497 Base-Backbone interact. energy: -0.672 local terms energy: -120.851120 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -396.224756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.224756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.461142 (E_RNA) where: Base-Base interactions energy: -270.704 where: short stacking energy: -123.228 Base-Backbone interact. energy: -0.001 local terms energy: -125.756747 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -36.394 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: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -373.630756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.630756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.890759 (E_RNA) where: Base-Base interactions energy: -253.477 where: short stacking energy: -110.281 Base-Backbone interact. energy: -0.078 local terms energy: -120.334911 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -358.901677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.901677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.172957 (E_RNA) where: Base-Base interactions energy: -253.440 where: short stacking energy: -114.569 Base-Backbone interact. energy: -0.048 local terms energy: -105.685059 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -352.599466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.599466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.084722 (E_RNA) where: Base-Base interactions energy: -242.845 where: short stacking energy: -104.870 Base-Backbone interact. energy: 0.588 local terms energy: -110.827521 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -36.140 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: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -363.849184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.849184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.028108 (E_RNA) where: Base-Base interactions energy: -253.583 where: short stacking energy: -109.464 Base-Backbone interact. energy: -0.340 local terms energy: -110.104757 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -9.511 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -35.470 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: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -348.106254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.106254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.448666 (E_RNA) where: Base-Base interactions energy: -237.175 where: short stacking energy: -103.614 Base-Backbone interact. energy: -0.964 local terms energy: -110.309900 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -32.252 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: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -342.873123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.873123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.302237 (E_RNA) where: Base-Base interactions energy: -230.067 where: short stacking energy: -105.282 Base-Backbone interact. energy: -0.323 local terms energy: -112.912198 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -343.744389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.744389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.899849 (E_RNA) where: Base-Base interactions energy: -235.934 where: short stacking energy: -103.330 Base-Backbone interact. energy: -1.439 local terms energy: -106.526345 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -312.556020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.556020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.552526 (E_RNA) where: Base-Base interactions energy: -210.732 where: short stacking energy: -82.377 Base-Backbone interact. energy: -0.212 local terms energy: -102.609157 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -28.738 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: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -395.333474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.333474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.394141 (E_RNA) where: Base-Base interactions energy: -267.710 where: short stacking energy: -126.081 Base-Backbone interact. energy: -0.001 local terms energy: -127.683654 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -36.336 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: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -375.181667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.181667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.242251 (E_RNA) where: Base-Base interactions energy: -248.724 where: short stacking energy: -108.783 Base-Backbone interact. energy: -0.721 local terms energy: -125.797085 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -378.444517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.444517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.558251 (E_RNA) where: Base-Base interactions energy: -253.527 where: short stacking energy: -113.663 Base-Backbone interact. energy: -0.214 local terms energy: -124.816656 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -383.212130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.212130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.539066 (E_RNA) where: Base-Base interactions energy: -260.846 where: short stacking energy: -110.155 Base-Backbone interact. energy: -0.370 local terms energy: -122.323086 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -36.954 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: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -355.387537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.387537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.776665 (E_RNA) where: Base-Base interactions energy: -242.748 where: short stacking energy: -108.379 Base-Backbone interact. energy: -1.100 local terms energy: -111.928415 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -33.914 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: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -358.758700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.758700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.777710 (E_RNA) where: Base-Base interactions energy: -258.723 where: short stacking energy: -117.016 Base-Backbone interact. energy: 0.800 local terms energy: -100.854730 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -340.041219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.041219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.717996 (E_RNA) where: Base-Base interactions energy: -242.117 where: short stacking energy: -106.637 Base-Backbone interact. energy: -0.082 local terms energy: -98.519511 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -9.431 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -29.256 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: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -335.232087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.232087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.417464 (E_RNA) where: Base-Base interactions energy: -231.980 where: short stacking energy: -106.760 Base-Backbone interact. energy: -0.365 local terms energy: -103.072935 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -333.821568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.821568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.124517 (E_RNA) where: Base-Base interactions energy: -224.252 where: short stacking energy: -99.942 Base-Backbone interact. energy: -0.122 local terms energy: -109.750639 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -33.156 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: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -289.730286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.730286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.580789 (E_RNA) where: Base-Base interactions energy: -204.118 where: short stacking energy: -84.913 Base-Backbone interact. energy: -0.282 local terms energy: -87.181258 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -390.381479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.381479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.491043 (E_RNA) where: Base-Base interactions energy: -270.925 where: short stacking energy: -121.776 Base-Backbone interact. energy: -0.163 local terms energy: -119.403644 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -393.322414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.322414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.527768 (E_RNA) where: Base-Base interactions energy: -265.233 where: short stacking energy: -118.808 Base-Backbone interact. energy: -0.001 local terms energy: -128.293731 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -366.492079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.492079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.550106 (E_RNA) where: Base-Base interactions energy: -251.410 where: short stacking energy: -109.091 Base-Backbone interact. energy: -0.363 local terms energy: -114.777932 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -356.440859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.440859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.545442 (E_RNA) where: Base-Base interactions energy: -242.176 where: short stacking energy: -107.336 Base-Backbone interact. energy: 0.784 local terms energy: -115.153979 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -35.799 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: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -363.170894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.170894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.321487 (E_RNA) where: Base-Base interactions energy: -255.924 where: short stacking energy: -111.008 Base-Backbone interact. energy: -0.177 local terms energy: -107.220537 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -33.480 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: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -350.727239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.727239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.998619 (E_RNA) where: Base-Base interactions energy: -240.758 where: short stacking energy: -96.122 Base-Backbone interact. energy: -0.785 local terms energy: -109.455500 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -343.505078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.505078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.736916 (E_RNA) where: Base-Base interactions energy: -231.099 where: short stacking energy: -100.371 Base-Backbone interact. energy: -0.010 local terms energy: -112.628354 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -335.721877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.721877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.998462 (E_RNA) where: Base-Base interactions energy: -227.010 where: short stacking energy: -94.426 Base-Backbone interact. energy: -0.626 local terms energy: -108.362910 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -327.041533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.041533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.371015 (E_RNA) where: Base-Base interactions energy: -226.770 where: short stacking energy: -100.034 Base-Backbone interact. energy: -0.079 local terms energy: -100.522347 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -28.467 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: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -320.752595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.752595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.104735 (E_RNA) where: Base-Base interactions energy: -216.664 where: short stacking energy: -93.182 Base-Backbone interact. energy: -0.817 local terms energy: -103.623719 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -30.850 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: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -401.938986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.938986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.290019 (E_RNA) where: Base-Base interactions energy: -269.646 where: short stacking energy: -124.076 Base-Backbone interact. energy: 0.007 local terms energy: -132.651705 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -387.526002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.526002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.601544 (E_RNA) where: Base-Base interactions energy: -254.764 where: short stacking energy: -115.207 Base-Backbone interact. energy: -0.046 local terms energy: -132.790898 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -37.106 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: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -379.603187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.603187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.608442 (E_RNA) where: Base-Base interactions energy: -260.860 where: short stacking energy: -113.579 Base-Backbone interact. energy: -0.126 local terms energy: -118.623235 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -35.345 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: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -371.150216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.150216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.257790 (E_RNA) where: Base-Base interactions energy: -247.433 where: short stacking energy: -110.069 Base-Backbone interact. energy: -0.636 local terms energy: -123.188727 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -365.535167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.535167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.777403 (E_RNA) where: Base-Base interactions energy: -244.906 where: short stacking energy: -104.743 Base-Backbone interact. energy: -0.075 local terms energy: -120.796860 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -33.372 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: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -354.409635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.409635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.514799 (E_RNA) where: Base-Base interactions energy: -248.832 where: short stacking energy: -106.491 Base-Backbone interact. energy: -0.921 local terms energy: -104.761335 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -346.008591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.008591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.362904 (E_RNA) where: Base-Base interactions energy: -238.447 where: short stacking energy: -104.827 Base-Backbone interact. energy: -0.004 local terms energy: -107.911624 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -340.902223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.902223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.393382 (E_RNA) where: Base-Base interactions energy: -232.566 where: short stacking energy: -108.463 Base-Backbone interact. energy: -0.103 local terms energy: -108.724449 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -32.184 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: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -328.431418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.431418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.996474 (E_RNA) where: Base-Base interactions energy: -229.348 where: short stacking energy: -97.949 Base-Backbone interact. energy: -0.100 local terms energy: -99.548479 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -315.188528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.188528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.278274 (E_RNA) where: Base-Base interactions energy: -221.287 where: short stacking energy: -92.223 Base-Backbone interact. energy: 0.818 local terms energy: -94.809645 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -401.267401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.267401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.277886 (E_RNA) where: Base-Base interactions energy: -272.253 where: short stacking energy: -126.951 Base-Backbone interact. energy: 0.328 local terms energy: -129.353398 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -399.362082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.362082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.430678 (E_RNA) where: Base-Base interactions energy: -275.205 where: short stacking energy: -123.562 Base-Backbone interact. energy: -0.018 local terms energy: -124.207609 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -374.856733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.856733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.093687 (E_RNA) where: Base-Base interactions energy: -249.017 where: short stacking energy: -112.643 Base-Backbone interact. energy: -0.583 local terms energy: -125.493560 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -376.098562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.098562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.267933 (E_RNA) where: Base-Base interactions energy: -248.817 where: short stacking energy: -114.750 Base-Backbone interact. energy: -0.010 local terms energy: -127.441321 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -35.310 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: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -360.338947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.338947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.604199 (E_RNA) where: Base-Base interactions energy: -250.389 where: short stacking energy: -110.080 Base-Backbone interact. energy: -0.096 local terms energy: -110.119631 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -33.758 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: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -356.979603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.979603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.310180 (E_RNA) where: Base-Base interactions energy: -245.743 where: short stacking energy: -104.003 Base-Backbone interact. energy: -0.164 local terms energy: -111.403013 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -34.998 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: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -332.833311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.833311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.208192 (E_RNA) where: Base-Base interactions energy: -229.353 where: short stacking energy: -96.116 Base-Backbone interact. energy: 0.908 local terms energy: -104.762844 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -29.805 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -334.466111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.466111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.814271 (E_RNA) where: Base-Base interactions energy: -235.804 where: short stacking energy: -96.861 Base-Backbone interact. energy: -0.286 local terms energy: -98.724025 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -28.548 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: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -335.131921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.131921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.133069 (E_RNA) where: Base-Base interactions energy: -233.703 where: short stacking energy: -104.369 Base-Backbone interact. energy: -0.039 local terms energy: -101.390991 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -26.257 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -321.542828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.542828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.826853 (E_RNA) where: Base-Base interactions energy: -213.899 where: short stacking energy: -80.299 Base-Backbone interact. energy: -0.296 local terms energy: -107.632690 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -30.356 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: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -383.404437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.404437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.593358 (E_RNA) where: Base-Base interactions energy: -255.152 where: short stacking energy: -117.783 Base-Backbone interact. energy: -0.027 local terms energy: -128.413854 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -396.194275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.194275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.458832 (E_RNA) where: Base-Base interactions energy: -264.806 where: short stacking energy: -119.832 Base-Backbone interact. energy: -2.666 local terms energy: -128.986603 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -375.806993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.806993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.957073 (E_RNA) where: Base-Base interactions energy: -253.390 where: short stacking energy: -105.761 Base-Backbone interact. energy: -0.373 local terms energy: -122.193548 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -35.569 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: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -367.463074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.463074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.685966 (E_RNA) where: Base-Base interactions energy: -254.178 where: short stacking energy: -117.030 Base-Backbone interact. energy: -0.001 local terms energy: -113.506656 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -361.781871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.781871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.947442 (E_RNA) where: Base-Base interactions energy: -242.931 where: short stacking energy: -104.822 Base-Backbone interact. energy: -0.120 local terms energy: -118.896488 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -35.017 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: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -362.506607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.506607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.811923 (E_RNA) where: Base-Base interactions energy: -245.150 where: short stacking energy: -109.000 Base-Backbone interact. energy: -0.130 local terms energy: -117.531517 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -339.066931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.066931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.777603 (E_RNA) where: Base-Base interactions energy: -227.340 where: short stacking energy: -96.729 Base-Backbone interact. energy: -0.405 local terms energy: -112.032246 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -26.447 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -338.330923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.330923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.622915 (E_RNA) where: Base-Base interactions energy: -235.176 where: short stacking energy: -104.153 Base-Backbone interact. energy: -0.009 local terms energy: -103.437806 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -31.023 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: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -328.265752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.265752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.629764 (E_RNA) where: Base-Base interactions energy: -225.557 where: short stacking energy: -99.162 Base-Backbone interact. energy: -0.280 local terms energy: -102.792878 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -28.194 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: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -296.565541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.565541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.436973 (E_RNA) where: Base-Base interactions energy: -203.375 where: short stacking energy: -83.466 Base-Backbone interact. energy: 2.255 local terms energy: -98.317083 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -395.181317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.181317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.267650 (E_RNA) where: Base-Base interactions energy: -266.253 where: short stacking energy: -117.475 Base-Backbone interact. energy: -1.116 local terms energy: -127.898024 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -381.996699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.996699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.201343 (E_RNA) where: Base-Base interactions energy: -256.198 where: short stacking energy: -118.963 Base-Backbone interact. energy: -0.251 local terms energy: -125.752679 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -379.281896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.281896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.526095 (E_RNA) where: Base-Base interactions energy: -260.508 where: short stacking energy: -118.766 Base-Backbone interact. energy: -0.478 local terms energy: -118.540177 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -35.152 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: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -376.302991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.302991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.387529 (E_RNA) where: Base-Base interactions energy: -253.882 where: short stacking energy: -111.247 Base-Backbone interact. energy: -0.006 local terms energy: -122.500256 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -365.762392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.762392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.981357 (E_RNA) where: Base-Base interactions energy: -255.392 where: short stacking energy: -113.756 Base-Backbone interact. energy: -0.016 local terms energy: -110.573568 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -356.058035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.058035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.166495 (E_RNA) where: Base-Base interactions energy: -246.881 where: short stacking energy: -110.103 Base-Backbone interact. energy: -0.114 local terms energy: -109.171373 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -355.246979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.246979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.426288 (E_RNA) where: Base-Base interactions energy: -244.083 where: short stacking energy: -105.628 Base-Backbone interact. energy: -0.168 local terms energy: -111.175309 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -334.452456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.452456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.647946 (E_RNA) where: Base-Base interactions energy: -222.168 where: short stacking energy: -93.002 Base-Backbone interact. energy: -0.335 local terms energy: -112.144823 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -30.492 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: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -332.107632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.107632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.628741 (E_RNA) where: Base-Base interactions energy: -232.026 where: short stacking energy: -108.056 Base-Backbone interact. energy: -0.092 local terms energy: -100.510663 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -30.910 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: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -302.476398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.476398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.846190 (E_RNA) where: Base-Base interactions energy: -204.832 where: short stacking energy: -82.711 Base-Backbone interact. energy: -0.362 local terms energy: -97.652437 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -20.521 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: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -398.177360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.177360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.259369 (E_RNA) where: Base-Base interactions energy: -272.613 where: short stacking energy: -124.931 Base-Backbone interact. energy: -1.365 local terms energy: -124.281623 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -386.469115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.469115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.546252 (E_RNA) where: Base-Base interactions energy: -260.521 where: short stacking energy: -116.447 Base-Backbone interact. energy: -0.473 local terms energy: -125.552505 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -380.473110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.473110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.623655 (E_RNA) where: Base-Base interactions energy: -261.169 where: short stacking energy: -122.680 Base-Backbone interact. energy: -0.636 local terms energy: -118.819221 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -376.016713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.016713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.133857 (E_RNA) where: Base-Base interactions energy: -263.464 where: short stacking energy: -107.941 Base-Backbone interact. energy: -0.021 local terms energy: -112.648614 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -34.418 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: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -360.463231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.463231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.800574 (E_RNA) where: Base-Base interactions energy: -242.370 where: short stacking energy: -112.065 Base-Backbone interact. energy: -0.199 local terms energy: -118.231679 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -33.090 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: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -354.350128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.350128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.784912 (E_RNA) where: Base-Base interactions energy: -238.918 where: short stacking energy: -106.589 Base-Backbone interact. energy: -0.002 local terms energy: -115.865020 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -33.438 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: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -352.702028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.702028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.795259 (E_RNA) where: Base-Base interactions energy: -242.658 where: short stacking energy: -113.342 Base-Backbone interact. energy: -0.002 local terms energy: -110.134961 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -339.763850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.763850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.839547 (E_RNA) where: Base-Base interactions energy: -232.231 where: short stacking energy: -100.742 Base-Backbone interact. energy: -0.223 local terms energy: -107.384830 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -326.696945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.696945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.146576 (E_RNA) where: Base-Base interactions energy: -216.299 where: short stacking energy: -87.842 Base-Backbone interact. energy: -0.666 local terms energy: -111.181209 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -29.335 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: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -326.005091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.005091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.307399 (E_RNA) where: Base-Base interactions energy: -219.307 where: short stacking energy: -101.563 Base-Backbone interact. energy: -0.679 local terms energy: -107.321046 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -27.643 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: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -395.717239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.717239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.848587 (E_RNA) where: Base-Base interactions energy: -278.255 where: short stacking energy: -122.773 Base-Backbone interact. energy: -2.758 local terms energy: -114.835904 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -387.365462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.365462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.415584 (E_RNA) where: Base-Base interactions energy: -264.774 where: short stacking energy: -119.236 Base-Backbone interact. energy: -0.206 local terms energy: -122.436074 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -383.674503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.674503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.834589 (E_RNA) where: Base-Base interactions energy: -253.092 where: short stacking energy: -112.924 Base-Backbone interact. energy: -0.595 local terms energy: -130.148437 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -37.719 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: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -370.598673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.598673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.917978 (E_RNA) where: Base-Base interactions energy: -250.331 where: short stacking energy: -107.776 Base-Backbone interact. energy: -0.011 local terms energy: -120.575612 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -358.960517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.960517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.311662 (E_RNA) where: Base-Base interactions energy: -247.176 where: short stacking energy: -109.164 Base-Backbone interact. energy: -0.040 local terms energy: -112.096095 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -352.710507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.710507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.786238 (E_RNA) where: Base-Base interactions energy: -239.483 where: short stacking energy: -101.726 Base-Backbone interact. energy: -0.074 local terms energy: -113.229416 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -32.168 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: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -342.109063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.109063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.365703 (E_RNA) where: Base-Base interactions energy: -234.105 where: short stacking energy: -103.424 Base-Backbone interact. energy: -0.627 local terms energy: -107.633669 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -337.608225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.608225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.800555 (E_RNA) where: Base-Base interactions energy: -233.887 where: short stacking energy: -103.217 Base-Backbone interact. energy: -0.079 local terms energy: -103.834895 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -25.992 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: 272 Temperature: 1.300000 Total energy: -333.404080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.404080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.751003 (E_RNA) where: Base-Base interactions energy: -224.329 where: short stacking energy: -95.473 Base-Backbone interact. energy: -0.807 local terms energy: -108.615653 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -34.903 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: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -327.066978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.066978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.187246 (E_RNA) where: Base-Base interactions energy: -222.901 where: short stacking energy: -100.598 Base-Backbone interact. energy: -0.111 local terms energy: -104.175140 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -396.895895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.895895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.909715 (E_RNA) where: Base-Base interactions energy: -276.393 where: short stacking energy: -119.151 Base-Backbone interact. energy: -0.260 local terms energy: -120.256338 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -392.890977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.890977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.147393 (E_RNA) where: Base-Base interactions energy: -268.291 where: short stacking energy: -121.109 Base-Backbone interact. energy: -0.123 local terms energy: -124.734002 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -37.018 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: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -364.536271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.536271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.845366 (E_RNA) where: Base-Base interactions energy: -246.624 where: short stacking energy: -103.661 Base-Backbone interact. energy: -0.888 local terms energy: -117.333846 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -368.854932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.854932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.942878 (E_RNA) where: Base-Base interactions energy: -263.309 where: short stacking energy: -110.786 Base-Backbone interact. energy: -1.169 local terms energy: -104.464704 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -32.120 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: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -358.591996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.591996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.780157 (E_RNA) where: Base-Base interactions energy: -247.714 where: short stacking energy: -107.528 Base-Backbone interact. energy: -0.995 local terms energy: -110.070558 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -352.006426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.006426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.089640 (E_RNA) where: Base-Base interactions energy: -233.714 where: short stacking energy: -103.600 Base-Backbone interact. energy: -0.009 local terms energy: -118.367113 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -348.362094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.362094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.470134 (E_RNA) where: Base-Base interactions energy: -239.353 where: short stacking energy: -102.994 Base-Backbone interact. energy: -0.701 local terms energy: -108.416033 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -335.271749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.271749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.439226 (E_RNA) where: Base-Base interactions energy: -232.500 where: short stacking energy: -99.707 Base-Backbone interact. energy: -0.092 local terms energy: -102.846580 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -33.007 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: 273 Temperature: 1.300000 Total energy: -333.776577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.776577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.195033 (E_RNA) where: Base-Base interactions energy: -230.906 where: short stacking energy: -102.013 Base-Backbone interact. energy: 1.990 local terms energy: -105.278948 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -32.221 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: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -329.143794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.143794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.837961 (E_RNA) where: Base-Base interactions energy: -216.403 where: short stacking energy: -99.657 Base-Backbone interact. energy: -0.189 local terms energy: -113.245888 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -32.055 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: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -399.005132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.005132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.077193 (E_RNA) where: Base-Base interactions energy: -273.086 where: short stacking energy: -119.863 Base-Backbone interact. energy: -1.082 local terms energy: -124.908612 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -36.989 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: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -388.236029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.236029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.354312 (E_RNA) where: Base-Base interactions energy: -269.233 where: short stacking energy: -114.465 Base-Backbone interact. energy: -0.032 local terms energy: -119.088983 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -377.687708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.687708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.938932 (E_RNA) where: Base-Base interactions energy: -259.395 where: short stacking energy: -113.532 Base-Backbone interact. energy: -0.010 local terms energy: -118.534720 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -37.556 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: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -374.620804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.620804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.727556 (E_RNA) where: Base-Base interactions energy: -255.697 where: short stacking energy: -116.866 Base-Backbone interact. energy: -0.013 local terms energy: -119.017063 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -359.291499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.291499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.423823 (E_RNA) where: Base-Base interactions energy: -243.341 where: short stacking energy: -107.326 Base-Backbone interact. energy: -0.074 local terms energy: -116.008837 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -34.482 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: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -356.749718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.749718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.960374 (E_RNA) where: Base-Base interactions energy: -250.245 where: short stacking energy: -114.425 Base-Backbone interact. energy: -0.167 local terms energy: -106.548284 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -341.359264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.359264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.397084 (E_RNA) where: Base-Base interactions energy: -237.224 where: short stacking energy: -99.651 Base-Backbone interact. energy: -0.007 local terms energy: -104.165606 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -27.687 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: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -337.815275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.815275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.001978 (E_RNA) where: Base-Base interactions energy: -233.968 where: short stacking energy: -104.596 Base-Backbone interact. energy: -0.001 local terms energy: -104.032927 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -30.075 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -337.841491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.841491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.225182 (E_RNA) where: Base-Base interactions energy: -224.644 where: short stacking energy: -93.789 Base-Backbone interact. energy: 0.854 local terms energy: -114.434725 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -340.845009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.845009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.568285 (E_RNA) where: Base-Base interactions energy: -228.001 where: short stacking energy: -93.589 Base-Backbone interact. energy: -0.018 local terms energy: -113.548884 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -33.467 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: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -392.553211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.553211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.695021 (E_RNA) where: Base-Base interactions energy: -264.685 where: short stacking energy: -122.187 Base-Backbone interact. energy: 1.231 local terms energy: -129.241848 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -37.357 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: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -384.727630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.727630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.889152 (E_RNA) where: Base-Base interactions energy: -261.383 where: short stacking energy: -123.682 Base-Backbone interact. energy: 0.979 local terms energy: -124.484707 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -37.599 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: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -372.356209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.356209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.356209 (E_RNA) where: Base-Base interactions energy: -253.724 where: short stacking energy: -108.720 Base-Backbone interact. energy: -0.706 local terms energy: -117.926728 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -373.925265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.925265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.006345 (E_RNA) where: Base-Base interactions energy: -248.096 where: short stacking energy: -115.983 Base-Backbone interact. energy: -0.312 local terms energy: -125.597843 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -35.174 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: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -367.047756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.047756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.377192 (E_RNA) where: Base-Base interactions energy: -254.199 where: short stacking energy: -112.688 Base-Backbone interact. energy: -0.467 local terms energy: -112.711992 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -34.013 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: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -356.495300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.495300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.120506 (E_RNA) where: Base-Base interactions energy: -240.367 where: short stacking energy: -104.349 Base-Backbone interact. energy: -0.066 local terms energy: -116.687696 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -34.642 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: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -349.496401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.496401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.789444 (E_RNA) where: Base-Base interactions energy: -242.771 where: short stacking energy: -110.857 Base-Backbone interact. energy: -0.002 local terms energy: -107.016455 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -337.544109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.544109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.750070 (E_RNA) where: Base-Base interactions energy: -232.550 where: short stacking energy: -99.615 Base-Backbone interact. energy: -1.907 local terms energy: -103.293117 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -324.931911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.931911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.515399 (E_RNA) where: Base-Base interactions energy: -231.338 where: short stacking energy: -100.372 Base-Backbone interact. energy: 2.781 local terms energy: -96.958508 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -279.531423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.531423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.433553 (E_RNA) where: Base-Base interactions energy: -196.761 where: short stacking energy: -84.318 Base-Backbone interact. energy: -0.170 local terms energy: -83.502171 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -25.762 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: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -393.941677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.941677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.349290 (E_RNA) where: Base-Base interactions energy: -268.289 where: short stacking energy: -124.677 Base-Backbone interact. energy: -0.222 local terms energy: -125.837895 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -382.544207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.544207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.918229 (E_RNA) where: Base-Base interactions energy: -253.754 where: short stacking energy: -120.771 Base-Backbone interact. energy: -0.774 local terms energy: -128.390087 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -37.882 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: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -381.172487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.172487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.202684 (E_RNA) where: Base-Base interactions energy: -250.301 where: short stacking energy: -108.388 Base-Backbone interact. energy: -0.241 local terms energy: -130.661031 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -33.524 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -386.868407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.868407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.165227 (E_RNA) where: Base-Base interactions energy: -265.916 where: short stacking energy: -117.760 Base-Backbone interact. energy: -0.348 local terms energy: -120.901832 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -363.539450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.539450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.677454 (E_RNA) where: Base-Base interactions energy: -243.319 where: short stacking energy: -105.433 Base-Backbone interact. energy: -0.364 local terms energy: -119.993759 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -36.597 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: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -365.794440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.794440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.042339 (E_RNA) where: Base-Base interactions energy: -250.614 where: short stacking energy: -111.633 Base-Backbone interact. energy: -0.002 local terms energy: -115.426068 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -35.776 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: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -339.728700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.728700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.892852 (E_RNA) where: Base-Base interactions energy: -228.353 where: short stacking energy: -98.826 Base-Backbone interact. energy: -0.655 local terms energy: -110.885617 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -28.971 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -329.178186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.178186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.422521 (E_RNA) where: Base-Base interactions energy: -227.385 where: short stacking energy: -103.576 Base-Backbone interact. energy: -0.988 local terms energy: -101.049531 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -32.905 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: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -327.250675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.250675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.394066 (E_RNA) where: Base-Base interactions energy: -230.464 where: short stacking energy: -94.514 Base-Backbone interact. energy: -0.013 local terms energy: -96.917449 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -325.657307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.657307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.081847 (E_RNA) where: Base-Base interactions energy: -223.143 where: short stacking energy: -100.733 Base-Backbone interact. energy: -0.067 local terms energy: -102.871343 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -32.718 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: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -401.693122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.693122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.944307 (E_RNA) where: Base-Base interactions energy: -268.048 where: short stacking energy: -125.617 Base-Backbone interact. energy: -0.036 local terms energy: -133.860065 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -377.732738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.732738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.849716 (E_RNA) where: Base-Base interactions energy: -250.852 where: short stacking energy: -106.893 Base-Backbone interact. energy: -0.041 local terms energy: -126.957049 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -31.345 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: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -377.801719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.801719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.835192 (E_RNA) where: Base-Base interactions energy: -254.262 where: short stacking energy: -115.779 Base-Backbone interact. energy: -1.096 local terms energy: -122.477358 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -35.322 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: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -367.762249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.762249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.021815 (E_RNA) where: Base-Base interactions energy: -255.287 where: short stacking energy: -113.598 Base-Backbone interact. energy: -0.391 local terms energy: -112.344182 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -32.779 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: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -355.063223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.063223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.492530 (E_RNA) where: Base-Base interactions energy: -238.948 where: short stacking energy: -110.833 Base-Backbone interact. energy: 2.037 local terms energy: -118.582007 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -33.859 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: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -355.654139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.654139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.891973 (E_RNA) where: Base-Base interactions energy: -237.111 where: short stacking energy: -111.336 Base-Backbone interact. energy: -0.001 local terms energy: -118.780082 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -34.549 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: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -356.883582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.883582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.085655 (E_RNA) where: Base-Base interactions energy: -243.399 where: short stacking energy: -110.358 Base-Backbone interact. energy: -0.001 local terms energy: -113.685909 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -339.482114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.482114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.934459 (E_RNA) where: Base-Base interactions energy: -227.174 where: short stacking energy: -100.717 Base-Backbone interact. energy: 1.008 local terms energy: -113.769217 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -33.887 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: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -328.356509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.356509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.642065 (E_RNA) where: Base-Base interactions energy: -231.036 where: short stacking energy: -91.352 Base-Backbone interact. energy: -0.257 local terms energy: -97.348535 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -26.604 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: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -329.752992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.752992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.243530 (E_RNA) where: Base-Base interactions energy: -228.920 where: short stacking energy: -107.026 Base-Backbone interact. energy: -0.262 local terms energy: -101.061438 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -35.373 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: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -398.419139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.419139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.528617 (E_RNA) where: Base-Base interactions energy: -277.011 where: short stacking energy: -126.663 Base-Backbone interact. energy: -1.501 local terms energy: -120.016952 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -385.643386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.643386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.647035 (E_RNA) where: Base-Base interactions energy: -269.626 where: short stacking energy: -111.254 Base-Backbone interact. energy: -0.002 local terms energy: -116.018266 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -382.944290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.944290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.327675 (E_RNA) where: Base-Base interactions energy: -256.479 where: short stacking energy: -125.504 Base-Backbone interact. energy: -0.281 local terms energy: -126.567040 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -37.825 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: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -372.844400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.844400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.886710 (E_RNA) where: Base-Base interactions energy: -247.902 where: short stacking energy: -108.860 Base-Backbone interact. energy: 0.194 local terms energy: -125.178234 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -36.336 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: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -363.400509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.400509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.489045 (E_RNA) where: Base-Base interactions energy: -254.700 where: short stacking energy: -110.360 Base-Backbone interact. energy: -0.036 local terms energy: -108.752972 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -359.104202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.104202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.288949 (E_RNA) where: Base-Base interactions energy: -250.838 where: short stacking energy: -106.945 Base-Backbone interact. energy: -0.019 local terms energy: -108.431521 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -10.320 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -339.165940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.165940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.731143 (E_RNA) where: Base-Base interactions energy: -231.087 where: short stacking energy: -102.930 Base-Backbone interact. energy: -0.095 local terms energy: -108.549442 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -30.682 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: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -339.632114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.632114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.266882 (E_RNA) where: Base-Base interactions energy: -238.045 where: short stacking energy: -96.443 Base-Backbone interact. energy: -0.189 local terms energy: -102.033271 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -35.060 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: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -342.682283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.682283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.172035 (E_RNA) where: Base-Base interactions energy: -241.607 where: short stacking energy: -106.474 Base-Backbone interact. energy: -0.715 local terms energy: -100.849858 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -32.780 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: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -329.320063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.320063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.579879 (E_RNA) where: Base-Base interactions energy: -234.587 where: short stacking energy: -99.329 Base-Backbone interact. energy: -0.430 local terms energy: -94.562696 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -29.647 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: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -388.865225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.865225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.191517 (E_RNA) where: Base-Base interactions energy: -260.130 where: short stacking energy: -118.236 Base-Backbone interact. energy: -0.123 local terms energy: -128.938818 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -387.927874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.927874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.122629 (E_RNA) where: Base-Base interactions energy: -267.112 where: short stacking energy: -119.131 Base-Backbone interact. energy: -0.591 local terms energy: -120.419500 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -34.921 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: 279 Temperature: 1.000000 Total energy: -380.061975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.061975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.192785 (E_RNA) where: Base-Base interactions energy: -257.037 where: short stacking energy: -118.401 Base-Backbone interact. energy: -0.771 local terms energy: -122.384794 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -370.855155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.855155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.083918 (E_RNA) where: Base-Base interactions energy: -253.822 where: short stacking energy: -114.958 Base-Backbone interact. energy: -0.563 local terms energy: -116.698621 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -37.069 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: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -356.825986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.825986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.939441 (E_RNA) where: Base-Base interactions energy: -243.775 where: short stacking energy: -112.815 Base-Backbone interact. energy: -0.242 local terms energy: -112.921885 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -35.236 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: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -348.424708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.424708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.673296 (E_RNA) where: Base-Base interactions energy: -238.201 where: short stacking energy: -92.536 Base-Backbone interact. energy: -1.000 local terms energy: -109.472395 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -345.882085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.882085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.189597 (E_RNA) where: Base-Base interactions energy: -230.964 where: short stacking energy: -100.623 Base-Backbone interact. energy: -0.385 local terms energy: -114.840193 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -30.849 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: 279 Temperature: 1.250000 Total energy: -331.566972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.566972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.911240 (E_RNA) where: Base-Base interactions energy: -226.610 where: short stacking energy: -106.097 Base-Backbone interact. energy: -0.003 local terms energy: -105.297599 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -321.610602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.610602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.716233 (E_RNA) where: Base-Base interactions energy: -211.928 where: short stacking energy: -96.947 Base-Backbone interact. energy: -0.115 local terms energy: -110.673400 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -31.087 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: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -328.813926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.813926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.168095 (E_RNA) where: Base-Base interactions energy: -236.705 where: short stacking energy: -103.661 Base-Backbone interact. energy: -0.082 local terms energy: -92.381355 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -396.067762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.067762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.157278 (E_RNA) where: Base-Base interactions energy: -271.713 where: short stacking energy: -126.751 Base-Backbone interact. energy: -0.209 local terms energy: -124.235625 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -378.686946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.686946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.980656 (E_RNA) where: Base-Base interactions energy: -262.235 where: short stacking energy: -117.367 Base-Backbone interact. energy: -0.520 local terms energy: -116.226618 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -376.323687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.323687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.625259 (E_RNA) where: Base-Base interactions energy: -252.895 where: short stacking energy: -122.019 Base-Backbone interact. energy: -2.045 local terms energy: -121.685794 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -37.636 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: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -372.223992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.223992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.337318 (E_RNA) where: Base-Base interactions energy: -256.099 where: short stacking energy: -105.009 Base-Backbone interact. energy: -0.104 local terms energy: -116.133821 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -356.616569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.616569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.974737 (E_RNA) where: Base-Base interactions energy: -248.463 where: short stacking energy: -100.600 Base-Backbone interact. energy: -0.301 local terms energy: -108.210845 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -366.467246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.467246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.631727 (E_RNA) where: Base-Base interactions energy: -250.546 where: short stacking energy: -112.591 Base-Backbone interact. energy: -0.084 local terms energy: -116.001871 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -359.149086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.149086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.337735 (E_RNA) where: Base-Base interactions energy: -251.430 where: short stacking energy: -114.055 Base-Backbone interact. energy: -0.001 local terms energy: -107.906430 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -35.040 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: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -346.782186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.782186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.186949 (E_RNA) where: Base-Base interactions energy: -232.541 where: short stacking energy: -99.013 Base-Backbone interact. energy: -0.492 local terms energy: -114.154230 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -31.237 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: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -332.901195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.901195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.453608 (E_RNA) where: Base-Base interactions energy: -224.744 where: short stacking energy: -99.265 Base-Backbone interact. energy: 1.281 local terms energy: -109.990836 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -30.625 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: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -311.749971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.749971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.052169 (E_RNA) where: Base-Base interactions energy: -215.517 where: short stacking energy: -90.146 Base-Backbone interact. energy: -0.523 local terms energy: -96.012529 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -397.863554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.863554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.019984 (E_RNA) where: Base-Base interactions energy: -271.776 where: short stacking energy: -118.601 Base-Backbone interact. energy: -0.001 local terms energy: -126.242434 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -397.544101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.544101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.663226 (E_RNA) where: Base-Base interactions energy: -266.347 where: short stacking energy: -120.115 Base-Backbone interact. energy: -0.504 local terms energy: -130.812323 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -37.701 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: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -379.169115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.169115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.490748 (E_RNA) where: Base-Base interactions energy: -261.895 where: short stacking energy: -117.988 Base-Backbone interact. energy: -0.292 local terms energy: -117.302946 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -364.109789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.109789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.242899 (E_RNA) where: Base-Base interactions energy: -245.960 where: short stacking energy: -104.805 Base-Backbone interact. energy: -0.008 local terms energy: -118.274861 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -363.320877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.320877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.880230 (E_RNA) where: Base-Base interactions energy: -246.084 where: short stacking energy: -104.376 Base-Backbone interact. energy: -0.186 local terms energy: -117.609933 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -359.399647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.399647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.810941 (E_RNA) where: Base-Base interactions energy: -245.425 where: short stacking energy: -112.052 Base-Backbone interact. energy: -0.195 local terms energy: -114.190376 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -33.339 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: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -348.477432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.477432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.806392 (E_RNA) where: Base-Base interactions energy: -242.950 where: short stacking energy: -109.060 Base-Backbone interact. energy: -0.376 local terms energy: -105.480444 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -30.828 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: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -335.474505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.474505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.755507 (E_RNA) where: Base-Base interactions energy: -228.172 where: short stacking energy: -96.866 Base-Backbone interact. energy: -0.211 local terms energy: -107.372144 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -26.940 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: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -335.290665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.290665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.570124 (E_RNA) where: Base-Base interactions energy: -229.137 where: short stacking energy: -98.937 Base-Backbone interact. energy: -0.394 local terms energy: -106.038506 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -28.688 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: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -319.483338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.483338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.785982 (E_RNA) where: Base-Base interactions energy: -228.202 where: short stacking energy: -99.462 Base-Backbone interact. energy: -0.205 local terms energy: -91.378872 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -387.202200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.202200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.278577 (E_RNA) where: Base-Base interactions energy: -266.477 where: short stacking energy: -119.659 Base-Backbone interact. energy: -0.648 local terms energy: -120.153281 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -389.808438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.808438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.995892 (E_RNA) where: Base-Base interactions energy: -269.517 where: short stacking energy: -123.677 Base-Backbone interact. energy: -0.102 local terms energy: -120.377024 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -380.804918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.804918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.937576 (E_RNA) where: Base-Base interactions energy: -254.316 where: short stacking energy: -109.288 Base-Backbone interact. energy: 1.166 local terms energy: -127.787601 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -363.650641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.650641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.879690 (E_RNA) where: Base-Base interactions energy: -247.294 where: short stacking energy: -103.489 Base-Backbone interact. energy: -0.114 local terms energy: -116.471325 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -31.413 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: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -358.902012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.902012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.087369 (E_RNA) where: Base-Base interactions energy: -244.181 where: short stacking energy: -107.186 Base-Backbone interact. energy: -0.201 local terms energy: -114.705870 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -34.715 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: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -356.117197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.117197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.149702 (E_RNA) where: Base-Base interactions energy: -241.255 where: short stacking energy: -109.657 Base-Backbone interact. energy: -0.079 local terms energy: -114.815314 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -35.636 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: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -347.316501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.316501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.499540 (E_RNA) where: Base-Base interactions energy: -247.920 where: short stacking energy: -110.463 Base-Backbone interact. energy: -0.438 local terms energy: -99.141434 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -331.482634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.482634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.719026 (E_RNA) where: Base-Base interactions energy: -225.087 where: short stacking energy: -106.223 Base-Backbone interact. energy: -1.141 local terms energy: -105.491359 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -338.077076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.077076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.139118 (E_RNA) where: Base-Base interactions energy: -225.493 where: short stacking energy: -102.005 Base-Backbone interact. energy: -0.398 local terms energy: -112.248277 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -324.021077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.021077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.435966 (E_RNA) where: Base-Base interactions energy: -224.454 where: short stacking energy: -101.956 Base-Backbone interact. energy: -0.003 local terms energy: -99.979614 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -394.632099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.632099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.663440 (E_RNA) where: Base-Base interactions energy: -269.550 where: short stacking energy: -123.276 Base-Backbone interact. energy: -0.011 local terms energy: -125.101845 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -37.570 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: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -392.861667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.861667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.008237 (E_RNA) where: Base-Base interactions energy: -261.968 where: short stacking energy: -114.144 Base-Backbone interact. energy: -0.151 local terms energy: -130.888573 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -376.004512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.004512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.181618 (E_RNA) where: Base-Base interactions energy: -260.516 where: short stacking energy: -119.906 Base-Backbone interact. energy: -0.631 local terms energy: -115.034747 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -34.648 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: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -371.674757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.674757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.850357 (E_RNA) where: Base-Base interactions energy: -258.119 where: short stacking energy: -114.445 Base-Backbone interact. energy: -0.100 local terms energy: -113.631605 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -367.424382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.424382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.444034 (E_RNA) where: Base-Base interactions energy: -256.375 where: short stacking energy: -117.058 Base-Backbone interact. energy: -0.772 local terms energy: -110.296877 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -354.534013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.534013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.891124 (E_RNA) where: Base-Base interactions energy: -251.395 where: short stacking energy: -105.393 Base-Backbone interact. energy: -0.019 local terms energy: -103.477744 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -349.121759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.121759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.268701 (E_RNA) where: Base-Base interactions energy: -238.694 where: short stacking energy: -105.993 Base-Backbone interact. energy: 0.417 local terms energy: -110.991408 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -346.035428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.035428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.192893 (E_RNA) where: Base-Base interactions energy: -233.766 where: short stacking energy: -106.384 Base-Backbone interact. energy: 0.153 local terms energy: -112.579374 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -30.849 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: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -338.026880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.026880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.273143 (E_RNA) where: Base-Base interactions energy: -228.887 where: short stacking energy: -100.104 Base-Backbone interact. energy: -0.860 local terms energy: -108.526017 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -320.734631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.734631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.886163 (E_RNA) where: Base-Base interactions energy: -226.615 where: short stacking energy: -99.666 Base-Backbone interact. energy: -0.453 local terms energy: -93.818057 where: bonds (distance) C4'-P energy: -7.999 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -29.496 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: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -394.803767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.803767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.127248 (E_RNA) where: Base-Base interactions energy: -268.446 where: short stacking energy: -119.037 Base-Backbone interact. energy: 0.800 local terms energy: -127.480802 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -35.561 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: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -395.117073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.117073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.174543 (E_RNA) where: Base-Base interactions energy: -268.379 where: short stacking energy: -122.655 Base-Backbone interact. energy: -0.149 local terms energy: -126.646444 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -378.312860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.312860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.579480 (E_RNA) where: Base-Base interactions energy: -248.767 where: short stacking energy: -108.004 Base-Backbone interact. energy: -0.282 local terms energy: -129.530453 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -36.692 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: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -375.976696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.976696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.348723 (E_RNA) where: Base-Base interactions energy: -257.679 where: short stacking energy: -114.624 Base-Backbone interact. energy: -0.000 local terms energy: -118.669513 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -33.886 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: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -361.013142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.013142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.185626 (E_RNA) where: Base-Base interactions energy: -243.668 where: short stacking energy: -115.291 Base-Backbone interact. energy: -0.014 local terms energy: -117.503689 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -35.609 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: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -353.022814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.022814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.256963 (E_RNA) where: Base-Base interactions energy: -241.395 where: short stacking energy: -104.220 Base-Backbone interact. energy: -0.563 local terms energy: -111.298527 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -33.158 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: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -349.210363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.210363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.347095 (E_RNA) where: Base-Base interactions energy: -232.614 where: short stacking energy: -98.141 Base-Backbone interact. energy: -0.483 local terms energy: -116.250349 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -31.712 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -338.281407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.281407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.347817 (E_RNA) where: Base-Base interactions energy: -239.187 where: short stacking energy: -108.184 Base-Backbone interact. energy: -0.430 local terms energy: -98.730820 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -11.196 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -329.868210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.868210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.124263 (E_RNA) where: Base-Base interactions energy: -231.965 where: short stacking energy: -103.368 Base-Backbone interact. energy: 0.513 local terms energy: -98.672085 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -30.206 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: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -331.376751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.376751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.599934 (E_RNA) where: Base-Base interactions energy: -226.484 where: short stacking energy: -99.700 Base-Backbone interact. energy: -0.072 local terms energy: -105.043735 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -389.718115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.718115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.843713 (E_RNA) where: Base-Base interactions energy: -258.543 where: short stacking energy: -117.872 Base-Backbone interact. energy: -0.003 local terms energy: -131.297787 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -386.384450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.384450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.435680 (E_RNA) where: Base-Base interactions energy: -269.289 where: short stacking energy: -119.425 Base-Backbone interact. energy: -0.685 local terms energy: -116.461721 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -37.410 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: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -384.127273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.127273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.162496 (E_RNA) where: Base-Base interactions energy: -257.911 where: short stacking energy: -120.137 Base-Backbone interact. energy: -0.148 local terms energy: -126.103857 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -373.751841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.751841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.422764 (E_RNA) where: Base-Base interactions energy: -257.046 where: short stacking energy: -112.112 Base-Backbone interact. energy: -0.329 local terms energy: -117.048555 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -30.611 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: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -371.050995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.050995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.626416 (E_RNA) where: Base-Base interactions energy: -256.565 where: short stacking energy: -108.916 Base-Backbone interact. energy: -0.010 local terms energy: -115.051114 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -347.129478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.129478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.197422 (E_RNA) where: Base-Base interactions energy: -240.112 where: short stacking energy: -104.711 Base-Backbone interact. energy: -0.049 local terms energy: -107.036797 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -344.411992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.411992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.507493 (E_RNA) where: Base-Base interactions energy: -225.017 where: short stacking energy: -92.864 Base-Backbone interact. energy: -0.411 local terms energy: -119.079517 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -36.482 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: 285 Temperature: 1.250000 Total energy: -350.404129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.404129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.852316 (E_RNA) where: Base-Base interactions energy: -240.388 where: short stacking energy: -109.376 Base-Backbone interact. energy: -0.107 local terms energy: -110.356894 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -33.923 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: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -312.527359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.527359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.635188 (E_RNA) where: Base-Base interactions energy: -213.457 where: short stacking energy: -86.979 Base-Backbone interact. energy: -0.006 local terms energy: -99.172818 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -29.345 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -329.669001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.669001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.732219 (E_RNA) where: Base-Base interactions energy: -234.039 where: short stacking energy: -105.198 Base-Backbone interact. energy: 0.117 local terms energy: -95.810592 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -9.194 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -395.606160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.606160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.772850 (E_RNA) where: Base-Base interactions energy: -267.389 where: short stacking energy: -116.297 Base-Backbone interact. energy: -0.102 local terms energy: -128.282645 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -36.169 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: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -387.035534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.035534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.354813 (E_RNA) where: Base-Base interactions energy: -265.368 where: short stacking energy: -118.012 Base-Backbone interact. energy: -0.331 local terms energy: -121.656194 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -38.281 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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -372.637595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.637595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.882346 (E_RNA) where: Base-Base interactions energy: -252.359 where: short stacking energy: -112.807 Base-Backbone interact. energy: 0.692 local terms energy: -121.214908 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -35.029 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: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -377.897532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.897532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.004250 (E_RNA) where: Base-Base interactions energy: -262.126 where: short stacking energy: -119.069 Base-Backbone interact. energy: -0.110 local terms energy: -115.768847 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -368.450467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.450467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.074917 (E_RNA) where: Base-Base interactions energy: -247.912 where: short stacking energy: -116.057 Base-Backbone interact. energy: -1.800 local terms energy: -119.363721 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -363.813333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.813333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.976414 (E_RNA) where: Base-Base interactions energy: -238.850 where: short stacking energy: -109.108 Base-Backbone interact. energy: -0.002 local terms energy: -125.124585 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -34.140 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: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -350.789155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.789155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.944271 (E_RNA) where: Base-Base interactions energy: -233.296 where: short stacking energy: -109.425 Base-Backbone interact. energy: -1.368 local terms energy: -116.280663 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -340.178926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.178926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.506653 (E_RNA) where: Base-Base interactions energy: -229.859 where: short stacking energy: -96.235 Base-Backbone interact. energy: -0.106 local terms energy: -110.541364 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -30.161 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: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -342.418580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.418580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.657427 (E_RNA) where: Base-Base interactions energy: -235.905 where: short stacking energy: -109.417 Base-Backbone interact. energy: -0.109 local terms energy: -106.642991 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -331.428518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.428518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.525710 (E_RNA) where: Base-Base interactions energy: -232.347 where: short stacking energy: -95.345 Base-Backbone interact. energy: 2.873 local terms energy: -102.051641 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -27.816 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -398.160961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.160961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.265992 (E_RNA) where: Base-Base interactions energy: -268.458 where: short stacking energy: -122.870 Base-Backbone interact. energy: -0.174 local terms energy: -129.634213 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -36.462 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: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -389.427172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.427172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.565815 (E_RNA) where: Base-Base interactions energy: -254.494 where: short stacking energy: -116.875 Base-Backbone interact. energy: -0.187 local terms energy: -134.885250 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -377.912149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.912149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.033930 (E_RNA) where: Base-Base interactions energy: -260.596 where: short stacking energy: -116.594 Base-Backbone interact. energy: -0.855 local terms energy: -116.582646 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -39.139 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: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -375.760072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.760072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.904890 (E_RNA) where: Base-Base interactions energy: -265.297 where: short stacking energy: -113.138 Base-Backbone interact. energy: -0.066 local terms energy: -110.541699 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -374.710974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.710974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.015601 (E_RNA) where: Base-Base interactions energy: -260.868 where: short stacking energy: -121.968 Base-Backbone interact. energy: -1.051 local terms energy: -113.097162 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -34.267 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: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -353.625939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.625939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.733404 (E_RNA) where: Base-Base interactions energy: -242.939 where: short stacking energy: -108.800 Base-Backbone interact. energy: 0.270 local terms energy: -111.064244 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -351.338349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.338349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.672845 (E_RNA) where: Base-Base interactions energy: -236.093 where: short stacking energy: -102.999 Base-Backbone interact. energy: -0.004 local terms energy: -115.575004 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -34.005 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: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -329.294562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.294562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.551228 (E_RNA) where: Base-Base interactions energy: -224.696 where: short stacking energy: -103.241 Base-Backbone interact. energy: -0.120 local terms energy: -104.735017 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -335.385037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.385037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.437587 (E_RNA) where: Base-Base interactions energy: -228.368 where: short stacking energy: -99.641 Base-Backbone interact. energy: -1.324 local terms energy: -105.745904 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -30.754 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -324.135619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.135619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.437982 (E_RNA) where: Base-Base interactions energy: -223.005 where: short stacking energy: -93.745 Base-Backbone interact. energy: -0.103 local terms energy: -101.329887 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -389.137072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.137072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.269054 (E_RNA) where: Base-Base interactions energy: -266.488 where: short stacking energy: -118.860 Base-Backbone interact. energy: -0.050 local terms energy: -122.730763 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -388.030301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.030301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.062229 (E_RNA) where: Base-Base interactions energy: -263.176 where: short stacking energy: -117.299 Base-Backbone interact. energy: -0.536 local terms energy: -124.349795 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -388.976298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.976298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.070940 (E_RNA) where: Base-Base interactions energy: -267.190 where: short stacking energy: -122.366 Base-Backbone interact. energy: -0.284 local terms energy: -121.597071 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -379.576880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.576880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.859222 (E_RNA) where: Base-Base interactions energy: -254.603 where: short stacking energy: -112.309 Base-Backbone interact. energy: -0.459 local terms energy: -124.796436 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -38.036 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: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -360.629500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.629500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.810931 (E_RNA) where: Base-Base interactions energy: -245.466 where: short stacking energy: -107.450 Base-Backbone interact. energy: -0.640 local terms energy: -114.705186 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -30.536 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: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -361.667608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.667608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.775726 (E_RNA) where: Base-Base interactions energy: -244.199 where: short stacking energy: -111.697 Base-Backbone interact. energy: -0.125 local terms energy: -117.451512 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -348.969085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.969085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.158190 (E_RNA) where: Base-Base interactions energy: -233.801 where: short stacking energy: -103.733 Base-Backbone interact. energy: -0.229 local terms energy: -115.127937 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -34.774 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: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -338.351840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.351840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.607505 (E_RNA) where: Base-Base interactions energy: -229.858 where: short stacking energy: -99.517 Base-Backbone interact. energy: -0.054 local terms energy: -108.695561 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -340.756598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.756598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.121833 (E_RNA) where: Base-Base interactions energy: -232.978 where: short stacking energy: -107.452 Base-Backbone interact. energy: 0.642 local terms energy: -108.786053 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -31.148 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: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -307.607553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.607553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.977363 (E_RNA) where: Base-Base interactions energy: -209.609 where: short stacking energy: -84.416 Base-Backbone interact. energy: -0.018 local terms energy: -98.350481 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -22.646 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: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -385.769665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.769665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.502136 (E_RNA) where: Base-Base interactions energy: -259.434 where: short stacking energy: -115.996 Base-Backbone interact. energy: -0.180 local terms energy: -126.888076 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -35.055 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: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -379.198842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.198842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.345030 (E_RNA) where: Base-Base interactions energy: -254.575 where: short stacking energy: -113.273 Base-Backbone interact. energy: -0.001 local terms energy: -124.769426 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -387.323359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.323359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.671156 (E_RNA) where: Base-Base interactions energy: -264.791 where: short stacking energy: -119.691 Base-Backbone interact. energy: -0.496 local terms energy: -122.384344 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -35.077 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: 289 Temperature: 1.050000 Total energy: -370.639693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.639693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.803394 (E_RNA) where: Base-Base interactions energy: -248.353 where: short stacking energy: -111.532 Base-Backbone interact. energy: -0.290 local terms energy: -122.160164 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -365.982729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.982729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.520773 (E_RNA) where: Base-Base interactions energy: -234.682 where: short stacking energy: -107.040 Base-Backbone interact. energy: -0.005 local terms energy: -131.833396 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -36.291 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: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -364.074509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.074509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.467521 (E_RNA) where: Base-Base interactions energy: -240.410 where: short stacking energy: -108.890 Base-Backbone interact. energy: -0.123 local terms energy: -123.934095 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -38.292 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: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -342.092487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.092487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.282958 (E_RNA) where: Base-Base interactions energy: -229.987 where: short stacking energy: -98.658 Base-Backbone interact. energy: -0.123 local terms energy: -112.172425 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -31.204 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: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -338.642590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.642590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.820546 (E_RNA) where: Base-Base interactions energy: -234.290 where: short stacking energy: -92.382 Base-Backbone interact. energy: -0.033 local terms energy: -104.497501 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -29.328 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: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -326.177958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.177958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.339380 (E_RNA) where: Base-Base interactions energy: -224.811 where: short stacking energy: -96.350 Base-Backbone interact. energy: 2.894 local terms energy: -104.422613 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -29.427 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: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -335.557004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.557004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.844887 (E_RNA) where: Base-Base interactions energy: -229.827 where: short stacking energy: -101.223 Base-Backbone interact. energy: -0.044 local terms energy: -105.973761 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -394.268874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.268874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.439165 (E_RNA) where: Base-Base interactions energy: -273.620 where: short stacking energy: -117.412 Base-Backbone interact. energy: -0.511 local terms energy: -120.308593 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -386.278896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.278896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.557679 (E_RNA) where: Base-Base interactions energy: -258.422 where: short stacking energy: -120.335 Base-Backbone interact. energy: -0.169 local terms energy: -127.966897 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -389.472803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.472803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.522886 (E_RNA) where: Base-Base interactions energy: -267.840 where: short stacking energy: -120.864 Base-Backbone interact. energy: -0.003 local terms energy: -121.680646 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -390.616854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.616854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.742932 (E_RNA) where: Base-Base interactions energy: -260.188 where: short stacking energy: -116.084 Base-Backbone interact. energy: -0.001 local terms energy: -130.553539 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -37.503 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: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -364.456339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.456339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.535044 (E_RNA) where: Base-Base interactions energy: -246.230 where: short stacking energy: -108.459 Base-Backbone interact. energy: -0.020 local terms energy: -118.285426 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -361.603774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.603774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.881609 (E_RNA) where: Base-Base interactions energy: -245.354 where: short stacking energy: -116.458 Base-Backbone interact. energy: -0.619 local terms energy: -115.909249 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -35.160 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: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -345.249715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.249715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.633782 (E_RNA) where: Base-Base interactions energy: -248.299 where: short stacking energy: -106.068 Base-Backbone interact. energy: 0.375 local terms energy: -97.709831 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -352.153191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.153191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.204203 (E_RNA) where: Base-Base interactions energy: -245.709 where: short stacking energy: -98.524 Base-Backbone interact. energy: -0.301 local terms energy: -106.193612 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -29.860 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: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -343.172650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.172650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.525610 (E_RNA) where: Base-Base interactions energy: -235.803 where: short stacking energy: -101.936 Base-Backbone interact. energy: -0.107 local terms energy: -107.616342 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -309.664953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.664953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.180519 (E_RNA) where: Base-Base interactions energy: -212.627 where: short stacking energy: -82.610 Base-Backbone interact. energy: -0.052 local terms energy: -97.501766 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -24.993 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: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -399.837423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.837423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.141327 (E_RNA) where: Base-Base interactions energy: -274.501 where: short stacking energy: -121.125 Base-Backbone interact. energy: -0.061 local terms energy: -125.579931 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -36.767 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: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -390.156127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.156127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.580380 (E_RNA) where: Base-Base interactions energy: -262.312 where: short stacking energy: -120.020 Base-Backbone interact. energy: -0.029 local terms energy: -128.239464 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -381.278277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.278277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.028664 (E_RNA) where: Base-Base interactions energy: -258.487 where: short stacking energy: -120.608 Base-Backbone interact. energy: -0.580 local terms energy: -122.962343 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -39.202 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: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -366.703049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.703049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.800085 (E_RNA) where: Base-Base interactions energy: -252.161 where: short stacking energy: -109.502 Base-Backbone interact. energy: -0.519 local terms energy: -114.120009 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -365.945024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.945024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.011065 (E_RNA) where: Base-Base interactions energy: -247.575 where: short stacking energy: -108.000 Base-Backbone interact. energy: -0.008 local terms energy: -118.427979 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -350.471556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.471556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.945866 (E_RNA) where: Base-Base interactions energy: -228.381 where: short stacking energy: -103.390 Base-Backbone interact. energy: -0.166 local terms energy: -122.398605 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -361.564819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.564819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.946808 (E_RNA) where: Base-Base interactions energy: -246.311 where: short stacking energy: -113.312 Base-Backbone interact. energy: -0.168 local terms energy: -115.467328 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -350.939534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.939534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.088279 (E_RNA) where: Base-Base interactions energy: -237.616 where: short stacking energy: -111.058 Base-Backbone interact. energy: -0.061 local terms energy: -113.410873 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -332.902444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.902444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.152520 (E_RNA) where: Base-Base interactions energy: -231.760 where: short stacking energy: -99.764 Base-Backbone interact. energy: -0.316 local terms energy: -101.076932 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -313.281999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.281999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.715797 (E_RNA) where: Base-Base interactions energy: -219.153 where: short stacking energy: -98.990 Base-Backbone interact. energy: -0.680 local terms energy: -93.882911 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -396.844831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.844831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.955559 (E_RNA) where: Base-Base interactions energy: -271.884 where: short stacking energy: -126.619 Base-Backbone interact. energy: -0.182 local terms energy: -124.889992 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -391.494249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.494249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.625162 (E_RNA) where: Base-Base interactions energy: -266.704 where: short stacking energy: -122.656 Base-Backbone interact. energy: -0.987 local terms energy: -123.934729 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -368.682269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.682269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.790930 (E_RNA) where: Base-Base interactions energy: -248.475 where: short stacking energy: -100.499 Base-Backbone interact. energy: -0.619 local terms energy: -119.697187 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -378.197623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.197623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.306221 (E_RNA) where: Base-Base interactions energy: -264.426 where: short stacking energy: -119.730 Base-Backbone interact. energy: -0.218 local terms energy: -113.661938 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -359.015895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.015895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.460106 (E_RNA) where: Base-Base interactions energy: -245.194 where: short stacking energy: -110.743 Base-Backbone interact. energy: -0.487 local terms energy: -113.778359 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -32.444 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: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -353.883115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.883115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.079211 (E_RNA) where: Base-Base interactions energy: -243.282 where: short stacking energy: -103.792 Base-Backbone interact. energy: -0.141 local terms energy: -110.656561 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -343.718953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.718953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.718953 (E_RNA) where: Base-Base interactions energy: -233.669 where: short stacking energy: -107.043 Base-Backbone interact. energy: -0.391 local terms energy: -109.658715 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -327.942487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.942487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.108264 (E_RNA) where: Base-Base interactions energy: -219.038 where: short stacking energy: -91.856 Base-Backbone interact. energy: -0.148 local terms energy: -108.922404 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -333.259822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.259822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.425742 (E_RNA) where: Base-Base interactions energy: -230.591 where: short stacking energy: -103.997 Base-Backbone interact. energy: -0.103 local terms energy: -102.732169 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -28.735 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: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -318.138311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.138311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.149596 (E_RNA) where: Base-Base interactions energy: -220.833 where: short stacking energy: -96.608 Base-Backbone interact. energy: -0.118 local terms energy: -98.198587 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -395.925652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.925652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.988307 (E_RNA) where: Base-Base interactions energy: -270.968 where: short stacking energy: -120.441 Base-Backbone interact. energy: -0.239 local terms energy: -124.781752 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -393.675958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.675958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.775529 (E_RNA) where: Base-Base interactions energy: -267.884 where: short stacking energy: -120.858 Base-Backbone interact. energy: -0.008 local terms energy: -125.883540 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -35.493 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: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -380.411035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.411035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.579600 (E_RNA) where: Base-Base interactions energy: -256.028 where: short stacking energy: -117.968 Base-Backbone interact. energy: -0.176 local terms energy: -124.374999 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -36.568 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: 293 Temperature: 1.050000 Total energy: -361.245560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.245560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.259851 (E_RNA) where: Base-Base interactions energy: -246.035 where: short stacking energy: -108.584 Base-Backbone interact. energy: -0.009 local terms energy: -115.216023 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -357.180486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.180486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.299633 (E_RNA) where: Base-Base interactions energy: -243.230 where: short stacking energy: -107.954 Base-Backbone interact. energy: -0.031 local terms energy: -114.038872 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -365.645921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.645921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.701825 (E_RNA) where: Base-Base interactions energy: -248.879 where: short stacking energy: -112.000 Base-Backbone interact. energy: -0.014 local terms energy: -116.808725 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -376.448545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.448545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.771871 (E_RNA) where: Base-Base interactions energy: -266.064 where: short stacking energy: -123.895 Base-Backbone interact. energy: -0.001 local terms energy: -110.707337 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -35.730 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: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -333.198958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.198958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.468351 (E_RNA) where: Base-Base interactions energy: -226.153 where: short stacking energy: -96.573 Base-Backbone interact. energy: 1.382 local terms energy: -108.697472 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -35.372 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: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -330.719773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.719773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.127842 (E_RNA) where: Base-Base interactions energy: -217.903 where: short stacking energy: -102.937 Base-Backbone interact. energy: -0.020 local terms energy: -113.204872 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -322.078029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.078029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.274386 (E_RNA) where: Base-Base interactions energy: -224.603 where: short stacking energy: -98.084 Base-Backbone interact. energy: -0.265 local terms energy: -97.406557 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -30.873 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: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -396.026778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.026778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.169550 (E_RNA) where: Base-Base interactions energy: -264.282 where: short stacking energy: -124.696 Base-Backbone interact. energy: -0.069 local terms energy: -131.817739 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -37.354 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: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -376.768329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.768329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.201991 (E_RNA) where: Base-Base interactions energy: -253.018 where: short stacking energy: -113.170 Base-Backbone interact. energy: -0.189 local terms energy: -123.994608 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -33.437 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: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -382.391310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.391310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.769936 (E_RNA) where: Base-Base interactions energy: -257.875 where: short stacking energy: -119.617 Base-Backbone interact. energy: -0.075 local terms energy: -124.819453 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -367.785884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.785884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.920295 (E_RNA) where: Base-Base interactions energy: -241.230 where: short stacking energy: -103.978 Base-Backbone interact. energy: -0.315 local terms energy: -126.374912 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -367.445388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.445388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.587415 (E_RNA) where: Base-Base interactions energy: -248.073 where: short stacking energy: -110.694 Base-Backbone interact. energy: -0.206 local terms energy: -119.308248 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -31.324 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: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -356.206984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.206984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.227524 (E_RNA) where: Base-Base interactions energy: -251.618 where: short stacking energy: -112.945 Base-Backbone interact. energy: -0.155 local terms energy: -104.454595 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -349.481681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.481681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.646571 (E_RNA) where: Base-Base interactions energy: -241.350 where: short stacking energy: -104.500 Base-Backbone interact. energy: -0.014 local terms energy: -108.282818 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -28.287 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: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -353.134172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.134172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.412956 (E_RNA) where: Base-Base interactions energy: -243.385 where: short stacking energy: -114.691 Base-Backbone interact. energy: -0.085 local terms energy: -109.943139 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -34.390 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: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -326.669886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.669886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.227341 (E_RNA) where: Base-Base interactions energy: -222.012 where: short stacking energy: -97.602 Base-Backbone interact. energy: -0.044 local terms energy: -105.170968 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -28.910 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: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -315.400819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.400819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.000355 (E_RNA) where: Base-Base interactions energy: -213.284 where: short stacking energy: -89.652 Base-Backbone interact. energy: -0.017 local terms energy: -102.698873 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -27.237 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: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -385.858217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.858217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.858217 (E_RNA) where: Base-Base interactions energy: -265.115 where: short stacking energy: -113.633 Base-Backbone interact. energy: -0.043 local terms energy: -120.699838 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -390.532878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.532878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.580650 (E_RNA) where: Base-Base interactions energy: -262.404 where: short stacking energy: -116.143 Base-Backbone interact. energy: -0.054 local terms energy: -128.122815 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -375.697533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.697533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.807572 (E_RNA) where: Base-Base interactions energy: -252.263 where: short stacking energy: -110.100 Base-Backbone interact. energy: -0.610 local terms energy: -122.935079 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -33.897 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: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -356.069858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.069858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.143475 (E_RNA) where: Base-Base interactions energy: -247.178 where: short stacking energy: -106.790 Base-Backbone interact. energy: -0.376 local terms energy: -108.589439 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -358.769810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.769810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.862406 (E_RNA) where: Base-Base interactions energy: -248.616 where: short stacking energy: -106.078 Base-Backbone interact. energy: -0.212 local terms energy: -110.034524 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -352.147381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.147381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.630035 (E_RNA) where: Base-Base interactions energy: -242.394 where: short stacking energy: -106.229 Base-Backbone interact. energy: -0.914 local terms energy: -109.322476 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -31.288 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: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -352.053866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.053866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.207846 (E_RNA) where: Base-Base interactions energy: -242.921 where: short stacking energy: -113.678 Base-Backbone interact. energy: -0.150 local terms energy: -109.136824 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -32.311 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: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -340.703926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.703926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.331046 (E_RNA) where: Base-Base interactions energy: -231.057 where: short stacking energy: -106.545 Base-Backbone interact. energy: -0.296 local terms energy: -109.978146 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -30.400 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: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -329.584969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.584969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.972997 (E_RNA) where: Base-Base interactions energy: -213.543 where: short stacking energy: -83.085 Base-Backbone interact. energy: -0.361 local terms energy: -116.068380 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -29.049 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: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -310.416603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.416603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.657258 (E_RNA) where: Base-Base interactions energy: -215.017 where: short stacking energy: -80.368 Base-Backbone interact. energy: -0.418 local terms energy: -95.222504 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -22.278 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -398.410158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.410158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.425808 (E_RNA) where: Base-Base interactions energy: -266.381 where: short stacking energy: -125.678 Base-Backbone interact. energy: -0.015 local terms energy: -132.029494 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -384.841844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.841844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.863411 (E_RNA) where: Base-Base interactions energy: -260.672 where: short stacking energy: -120.226 Base-Backbone interact. energy: -0.045 local terms energy: -124.147131 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -374.860177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.860177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.977383 (E_RNA) where: Base-Base interactions energy: -251.831 where: short stacking energy: -126.044 Base-Backbone interact. energy: -0.298 local terms energy: -122.848392 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -34.676 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: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -357.450584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.450584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.911032 (E_RNA) where: Base-Base interactions energy: -243.028 where: short stacking energy: -105.911 Base-Backbone interact. energy: -0.041 local terms energy: -114.842072 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -33.464 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: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -361.523593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.523593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.668329 (E_RNA) where: Base-Base interactions energy: -252.512 where: short stacking energy: -105.463 Base-Backbone interact. energy: 0.107 local terms energy: -109.262882 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -32.278 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: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -351.542146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.542146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.623200 (E_RNA) where: Base-Base interactions energy: -235.348 where: short stacking energy: -98.934 Base-Backbone interact. energy: -0.401 local terms energy: -115.873713 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -30.545 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: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -340.545614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.545614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.820332 (E_RNA) where: Base-Base interactions energy: -233.590 where: short stacking energy: -95.318 Base-Backbone interact. energy: -0.867 local terms energy: -106.363663 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -28.350 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -352.612080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.612080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.952599 (E_RNA) where: Base-Base interactions energy: -235.472 where: short stacking energy: -103.394 Base-Backbone interact. energy: -0.031 local terms energy: -117.450247 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -305.177016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.177016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.328854 (E_RNA) where: Base-Base interactions energy: -214.312 where: short stacking energy: -84.559 Base-Backbone interact. energy: -1.863 local terms energy: -89.153629 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -27.760 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: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -338.984658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.984658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.781840 (E_RNA) where: Base-Base interactions energy: -227.885 where: short stacking energy: -100.862 Base-Backbone interact. energy: -0.002 local terms energy: -111.895099 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -32.515 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: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -390.900402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.900402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.198785 (E_RNA) where: Base-Base interactions energy: -267.968 where: short stacking energy: -122.917 Base-Backbone interact. energy: 0.167 local terms energy: -123.397561 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -36.819 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: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -381.305633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.305633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.411305 (E_RNA) where: Base-Base interactions energy: -261.239 where: short stacking energy: -118.483 Base-Backbone interact. energy: 0.220 local terms energy: -120.392092 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -377.240355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.240355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.539643 (E_RNA) where: Base-Base interactions energy: -256.136 where: short stacking energy: -113.104 Base-Backbone interact. energy: -0.009 local terms energy: -121.394506 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -31.584 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: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -369.682362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.682362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.066859 (E_RNA) where: Base-Base interactions energy: -248.261 where: short stacking energy: -109.333 Base-Backbone interact. energy: -0.104 local terms energy: -121.701692 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -36.609 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: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -373.171863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.171863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.210456 (E_RNA) where: Base-Base interactions energy: -252.527 where: short stacking energy: -117.621 Base-Backbone interact. energy: -0.014 local terms energy: -120.669163 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -354.466277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.466277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.715142 (E_RNA) where: Base-Base interactions energy: -242.236 where: short stacking energy: -105.277 Base-Backbone interact. energy: -0.575 local terms energy: -111.903705 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -342.488288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.488288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.783934 (E_RNA) where: Base-Base interactions energy: -235.530 where: short stacking energy: -99.838 Base-Backbone interact. energy: -0.342 local terms energy: -106.912517 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -29.760 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: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -335.955035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.955035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.222664 (E_RNA) where: Base-Base interactions energy: -240.037 where: short stacking energy: -111.400 Base-Backbone interact. energy: 1.797 local terms energy: -97.982543 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -29.551 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: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -319.425489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.425489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.687077 (E_RNA) where: Base-Base interactions energy: -213.771 where: short stacking energy: -89.522 Base-Backbone interact. energy: 0.972 local terms energy: -106.888351 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -26.749 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: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -328.723288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.723288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.143028 (E_RNA) where: Base-Base interactions energy: -232.744 where: short stacking energy: -105.806 Base-Backbone interact. energy: 1.489 local terms energy: -97.888382 where: bonds (distance) C4'-P energy: -5.899 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -35.347 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: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -380.020976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.020976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.370119 (E_RNA) where: Base-Base interactions energy: -253.694 where: short stacking energy: -106.262 Base-Backbone interact. energy: -0.800 local terms energy: -125.875505 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -387.224749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.224749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.304884 (E_RNA) where: Base-Base interactions energy: -268.979 where: short stacking energy: -121.794 Base-Backbone interact. energy: -0.001 local terms energy: -118.324851 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -369.471811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.471811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.664302 (E_RNA) where: Base-Base interactions energy: -249.608 where: short stacking energy: -106.703 Base-Backbone interact. energy: -0.185 local terms energy: -119.871573 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -32.686 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: 298 Temperature: 1.050000 Total energy: -376.787959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.787959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.882297 (E_RNA) where: Base-Base interactions energy: -259.479 where: short stacking energy: -114.301 Base-Backbone interact. energy: 0.476 local terms energy: -117.879595 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -360.374915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.374915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.449300 (E_RNA) where: Base-Base interactions energy: -244.179 where: short stacking energy: -109.027 Base-Backbone interact. energy: -0.696 local terms energy: -115.573961 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -340.021236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.021236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.586563 (E_RNA) where: Base-Base interactions energy: -227.685 where: short stacking energy: -107.366 Base-Backbone interact. energy: -0.246 local terms energy: -112.655688 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -32.783 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: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -353.407157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.407157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.893567 (E_RNA) where: Base-Base interactions energy: -237.993 where: short stacking energy: -106.724 Base-Backbone interact. energy: -0.098 local terms energy: -115.803321 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -35.343 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: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -330.480381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.480381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.937631 (E_RNA) where: Base-Base interactions energy: -231.702 where: short stacking energy: -103.178 Base-Backbone interact. energy: -0.011 local terms energy: -99.224974 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -335.054126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.054126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.290519 (E_RNA) where: Base-Base interactions energy: -233.514 where: short stacking energy: -100.806 Base-Backbone interact. energy: -0.029 local terms energy: -101.747671 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -28.503 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: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -312.691163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.691163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.154207 (E_RNA) where: Base-Base interactions energy: -218.790 where: short stacking energy: -97.245 Base-Backbone interact. energy: 1.093 local terms energy: -95.457859 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -28.448 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: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -391.801056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.801056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.867338 (E_RNA) where: Base-Base interactions energy: -259.263 where: short stacking energy: -118.543 Base-Backbone interact. energy: -0.536 local terms energy: -132.068830 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -380.046017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.046017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.111917 (E_RNA) where: Base-Base interactions energy: -263.009 where: short stacking energy: -120.201 Base-Backbone interact. energy: 4.572 local terms energy: -121.675456 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -381.113492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.113492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.410845 (E_RNA) where: Base-Base interactions energy: -262.947 where: short stacking energy: -112.934 Base-Backbone interact. energy: -0.000 local terms energy: -118.463986 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -35.133 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: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -370.740195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.740195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.864765 (E_RNA) where: Base-Base interactions energy: -252.813 where: short stacking energy: -115.964 Base-Backbone interact. energy: -0.147 local terms energy: -117.904460 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -359.401433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.401433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.531688 (E_RNA) where: Base-Base interactions energy: -259.003 where: short stacking energy: -117.700 Base-Backbone interact. energy: -0.194 local terms energy: -100.334661 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -31.924 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: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -354.984773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.984773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.101496 (E_RNA) where: Base-Base interactions energy: -237.749 where: short stacking energy: -100.948 Base-Backbone interact. energy: -0.057 local terms energy: -117.295071 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -32.362 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: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -346.517679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.517679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.050007 (E_RNA) where: Base-Base interactions energy: -236.122 where: short stacking energy: -99.492 Base-Backbone interact. energy: -0.024 local terms energy: -110.904609 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -31.262 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: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -331.974244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.974244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.322913 (E_RNA) where: Base-Base interactions energy: -231.598 where: short stacking energy: -99.359 Base-Backbone interact. energy: -0.001 local terms energy: -100.723549 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -30.119 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: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -323.569067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.569067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.840636 (E_RNA) where: Base-Base interactions energy: -217.578 where: short stacking energy: -99.142 Base-Backbone interact. energy: 0.128 local terms energy: -106.390549 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -33.758 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: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -340.026875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.026875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.213122 (E_RNA) where: Base-Base interactions energy: -229.269 where: short stacking energy: -92.414 Base-Backbone interact. energy: -0.022 local terms energy: -110.922415 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -399.679583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.679583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.727115 (E_RNA) where: Base-Base interactions energy: -274.786 where: short stacking energy: -126.082 Base-Backbone interact. energy: -0.126 local terms energy: -124.814670 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -35.295 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: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -390.162698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.162698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.219074 (E_RNA) where: Base-Base interactions energy: -261.187 where: short stacking energy: -116.330 Base-Backbone interact. energy: -0.010 local terms energy: -129.021455 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -375.788601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.788601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.983248 (E_RNA) where: Base-Base interactions energy: -252.413 where: short stacking energy: -111.549 Base-Backbone interact. energy: -0.000 local terms energy: -123.570118 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -375.236256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.236256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.428744 (E_RNA) where: Base-Base interactions energy: -258.613 where: short stacking energy: -117.677 Base-Backbone interact. energy: -0.037 local terms energy: -116.778192 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -35.813 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: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -363.514237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.514237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.557863 (E_RNA) where: Base-Base interactions energy: -249.070 where: short stacking energy: -109.918 Base-Backbone interact. energy: -0.094 local terms energy: -114.393704 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -350.867967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.867967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.306022 (E_RNA) where: Base-Base interactions energy: -240.835 where: short stacking energy: -102.027 Base-Backbone interact. energy: -0.061 local terms energy: -110.409702 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -350.904442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.904442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.040220 (E_RNA) where: Base-Base interactions energy: -243.625 where: short stacking energy: -99.787 Base-Backbone interact. energy: -0.093 local terms energy: -107.322664 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -337.776059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.776059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.976812 (E_RNA) where: Base-Base interactions energy: -224.187 where: short stacking energy: -101.203 Base-Backbone interact. energy: 1.012 local terms energy: -114.802318 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -36.630 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: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -324.653098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.653098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.365380 (E_RNA) where: Base-Base interactions energy: -222.227 where: short stacking energy: -95.501 Base-Backbone interact. energy: 0.910 local terms energy: -104.048463 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -33.130 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: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -314.023752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.023752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.450335 (E_RNA) where: Base-Base interactions energy: -208.589 where: short stacking energy: -87.831 Base-Backbone interact. energy: -0.261 local terms energy: -105.600371 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -395.069334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.069334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.133312 (E_RNA) where: Base-Base interactions energy: -278.542 where: short stacking energy: -119.902 Base-Backbone interact. energy: -0.353 local terms energy: -116.238214 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -33.927 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: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -382.684889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.684889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.732377 (E_RNA) where: Base-Base interactions energy: -266.327 where: short stacking energy: -121.199 Base-Backbone interact. energy: -0.018 local terms energy: -116.387596 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -373.484937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.484937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.646554 (E_RNA) where: Base-Base interactions energy: -253.329 where: short stacking energy: -105.866 Base-Backbone interact. energy: -0.099 local terms energy: -120.218576 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -377.735925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.735925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.884340 (E_RNA) where: Base-Base interactions energy: -259.455 where: short stacking energy: -118.134 Base-Backbone interact. energy: -0.516 local terms energy: -117.912890 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -365.884561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.884561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.948305 (E_RNA) where: Base-Base interactions energy: -251.335 where: short stacking energy: -113.633 Base-Backbone interact. energy: -0.004 local terms energy: -114.610084 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -34.555 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: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -358.043361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.043361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.269979 (E_RNA) where: Base-Base interactions energy: -241.650 where: short stacking energy: -100.149 Base-Backbone interact. energy: -0.003 local terms energy: -116.617612 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -345.700962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.700962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.822203 (E_RNA) where: Base-Base interactions energy: -229.121 where: short stacking energy: -93.536 Base-Backbone interact. energy: -1.190 local terms energy: -115.510910 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -33.497 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: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -331.169005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.169005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.223012 (E_RNA) where: Base-Base interactions energy: -228.146 where: short stacking energy: -101.865 Base-Backbone interact. energy: -0.101 local terms energy: -102.975616 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -324.887249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.887249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.256311 (E_RNA) where: Base-Base interactions energy: -219.642 where: short stacking energy: -99.114 Base-Backbone interact. energy: -0.092 local terms energy: -106.521921 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -28.458 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: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -318.061859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.061859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.449498 (E_RNA) where: Base-Base interactions energy: -214.246 where: short stacking energy: -82.884 Base-Backbone interact. energy: -0.009 local terms energy: -104.194217 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -29.625 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: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -400.801336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.801336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.816457 (E_RNA) where: Base-Base interactions energy: -278.230 where: short stacking energy: -126.237 Base-Backbone interact. energy: 0.063 local terms energy: -122.649441 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -391.608002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.608002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.733725 (E_RNA) where: Base-Base interactions energy: -266.352 where: short stacking energy: -122.506 Base-Backbone interact. energy: -0.617 local terms energy: -124.765366 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -34.838 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: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -386.806632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.806632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.916129 (E_RNA) where: Base-Base interactions energy: -258.129 where: short stacking energy: -119.121 Base-Backbone interact. energy: -0.048 local terms energy: -128.738893 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -362.703360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.703360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.894163 (E_RNA) where: Base-Base interactions energy: -250.579 where: short stacking energy: -98.698 Base-Backbone interact. energy: -0.189 local terms energy: -112.126010 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -365.620175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.620175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.735242 (E_RNA) where: Base-Base interactions energy: -249.852 where: short stacking energy: -109.737 Base-Backbone interact. energy: 0.098 local terms energy: -115.981742 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -31.672 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: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -361.526080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.526080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.861280 (E_RNA) where: Base-Base interactions energy: -240.003 where: short stacking energy: -109.750 Base-Backbone interact. energy: -0.050 local terms energy: -121.808868 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -34.477 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: 302 Temperature: 1.200000 Total energy: -336.222982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.222982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.587456 (E_RNA) where: Base-Base interactions energy: -225.010 where: short stacking energy: -97.435 Base-Backbone interact. energy: -0.011 local terms energy: -111.566029 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -31.756 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: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -335.748522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.748522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.328055 (E_RNA) where: Base-Base interactions energy: -229.633 where: short stacking energy: -100.404 Base-Backbone interact. energy: 0.917 local terms energy: -107.611345 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -28.620 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: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -320.028254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.028254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.810270 (E_RNA) where: Base-Base interactions energy: -221.057 where: short stacking energy: -91.227 Base-Backbone interact. energy: -0.390 local terms energy: -99.363091 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -32.396 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: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -333.662830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.662830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.890171 (E_RNA) where: Base-Base interactions energy: -227.265 where: short stacking energy: -103.171 Base-Backbone interact. energy: -0.043 local terms energy: -106.582584 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -30.210 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: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -403.666139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.666139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.682155 (E_RNA) where: Base-Base interactions energy: -273.026 where: short stacking energy: -117.395 Base-Backbone interact. energy: -1.082 local terms energy: -129.574257 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -389.133442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.133442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.156215 (E_RNA) where: Base-Base interactions energy: -270.192 where: short stacking energy: -124.110 Base-Backbone interact. energy: -0.058 local terms energy: -118.906411 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -369.481739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.481739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.753121 (E_RNA) where: Base-Base interactions energy: -245.531 where: short stacking energy: -102.926 Base-Backbone interact. energy: -0.605 local terms energy: -123.617508 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -365.048292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.048292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.199483 (E_RNA) where: Base-Base interactions energy: -246.316 where: short stacking energy: -112.701 Base-Backbone interact. energy: -0.592 local terms energy: -118.291171 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -34.905 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: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -355.383227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.383227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.625634 (E_RNA) where: Base-Base interactions energy: -240.705 where: short stacking energy: -104.809 Base-Backbone interact. energy: -0.085 local terms energy: -114.835298 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -29.201 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: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -353.104961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.104961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.552614 (E_RNA) where: Base-Base interactions energy: -243.414 where: short stacking energy: -113.576 Base-Backbone interact. energy: -0.144 local terms energy: -109.994373 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -37.077 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: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -348.039234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.039234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.368242 (E_RNA) where: Base-Base interactions energy: -240.103 where: short stacking energy: -101.583 Base-Backbone interact. energy: -0.178 local terms energy: -108.087860 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -31.622 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: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -346.674338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.674338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.928413 (E_RNA) where: Base-Base interactions energy: -239.861 where: short stacking energy: -103.601 Base-Backbone interact. energy: -0.082 local terms energy: -106.986196 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -329.717321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.717321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.896168 (E_RNA) where: Base-Base interactions energy: -226.165 where: short stacking energy: -101.463 Base-Backbone interact. energy: -0.127 local terms energy: -103.603855 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -26.116 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: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -326.459402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.459402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.798938 (E_RNA) where: Base-Base interactions energy: -215.270 where: short stacking energy: -89.062 Base-Backbone interact. energy: -1.156 local terms energy: -110.373085 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -31.976 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: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -392.285434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.285434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.618604 (E_RNA) where: Base-Base interactions energy: -266.690 where: short stacking energy: -123.318 Base-Backbone interact. energy: -0.004 local terms energy: -125.924304 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -37.645 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: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -385.394392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.394392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.421166 (E_RNA) where: Base-Base interactions energy: -257.079 where: short stacking energy: -117.268 Base-Backbone interact. energy: -0.253 local terms energy: -128.089337 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -374.962809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.962809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.222746 (E_RNA) where: Base-Base interactions energy: -253.818 where: short stacking energy: -112.290 Base-Backbone interact. energy: -0.308 local terms energy: -121.097055 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -387.070097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.070097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.090796 (E_RNA) where: Base-Base interactions energy: -261.959 where: short stacking energy: -116.509 Base-Backbone interact. energy: -0.022 local terms energy: -125.109774 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -367.025392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.025392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.264290 (E_RNA) where: Base-Base interactions energy: -254.659 where: short stacking energy: -113.906 Base-Backbone interact. energy: -0.002 local terms energy: -112.602898 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -337.007346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.007346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.343937 (E_RNA) where: Base-Base interactions energy: -223.081 where: short stacking energy: -97.248 Base-Backbone interact. energy: -0.894 local terms energy: -113.368912 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -349.103930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.103930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.833531 (E_RNA) where: Base-Base interactions energy: -236.765 where: short stacking energy: -106.811 Base-Backbone interact. energy: -2.657 local terms energy: -110.410709 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -30.721 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: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -348.261861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.261861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.471542 (E_RNA) where: Base-Base interactions energy: -235.266 where: short stacking energy: -106.177 Base-Backbone interact. energy: -0.197 local terms energy: -113.008632 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -30.456 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: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -332.777845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.777845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.931535 (E_RNA) where: Base-Base interactions energy: -228.393 where: short stacking energy: -91.014 Base-Backbone interact. energy: -0.311 local terms energy: -104.227466 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -28.063 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -324.346795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.346795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.645585 (E_RNA) where: Base-Base interactions energy: -231.146 where: short stacking energy: -101.344 Base-Backbone interact. energy: -0.064 local terms energy: -93.436470 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -393.547933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.547933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.618642 (E_RNA) where: Base-Base interactions energy: -267.668 where: short stacking energy: -114.096 Base-Backbone interact. energy: -0.001 local terms energy: -125.949407 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -368.757263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.757263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.814280 (E_RNA) where: Base-Base interactions energy: -248.479 where: short stacking energy: -111.311 Base-Backbone interact. energy: -0.617 local terms energy: -119.717991 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -384.178219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.178219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.209922 (E_RNA) where: Base-Base interactions energy: -259.431 where: short stacking energy: -116.771 Base-Backbone interact. energy: -0.151 local terms energy: -124.627781 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -361.284863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.284863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.556539 (E_RNA) where: Base-Base interactions energy: -252.202 where: short stacking energy: -107.096 Base-Backbone interact. energy: -0.145 local terms energy: -109.209585 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -30.000 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: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -357.862197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.862197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.953845 (E_RNA) where: Base-Base interactions energy: -242.523 where: short stacking energy: -112.578 Base-Backbone interact. energy: 0.336 local terms energy: -115.767018 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -355.824275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.824275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.013310 (E_RNA) where: Base-Base interactions energy: -243.356 where: short stacking energy: -106.696 Base-Backbone interact. energy: -0.087 local terms energy: -112.570004 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -32.851 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: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -357.415649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.415649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.894691 (E_RNA) where: Base-Base interactions energy: -241.976 where: short stacking energy: -105.108 Base-Backbone interact. energy: -0.761 local terms energy: -115.158457 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -34.392 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: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -350.686446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.686446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.851456 (E_RNA) where: Base-Base interactions energy: -244.269 where: short stacking energy: -105.787 Base-Backbone interact. energy: -0.237 local terms energy: -106.345414 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -31.740 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: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -344.101293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.101293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.195318 (E_RNA) where: Base-Base interactions energy: -230.959 where: short stacking energy: -87.707 Base-Backbone interact. energy: -0.404 local terms energy: -112.832677 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -291.251557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.251557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.097322 (E_RNA) where: Base-Base interactions energy: -200.906 where: short stacking energy: -83.051 Base-Backbone interact. energy: -0.018 local terms energy: -93.173356 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -388.383989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.383989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.490758 (E_RNA) where: Base-Base interactions energy: -270.149 where: short stacking energy: -117.563 Base-Backbone interact. energy: -0.601 local terms energy: -117.741064 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -395.596937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.596937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.879195 (E_RNA) where: Base-Base interactions energy: -266.336 where: short stacking energy: -118.822 Base-Backbone interact. energy: -0.001 local terms energy: -129.542283 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -38.189 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: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -396.764638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.764638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.780162 (E_RNA) where: Base-Base interactions energy: -272.361 where: short stacking energy: -125.550 Base-Backbone interact. energy: -0.020 local terms energy: -124.399325 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -369.362461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.362461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.475634 (E_RNA) where: Base-Base interactions energy: -249.718 where: short stacking energy: -108.777 Base-Backbone interact. energy: -0.362 local terms energy: -119.395173 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -368.609097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.609097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.916465 (E_RNA) where: Base-Base interactions energy: -253.096 where: short stacking energy: -115.422 Base-Backbone interact. energy: -0.012 local terms energy: -115.808584 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -357.889425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.889425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.045448 (E_RNA) where: Base-Base interactions energy: -242.108 where: short stacking energy: -105.799 Base-Backbone interact. energy: -0.082 local terms energy: -115.855917 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -354.716904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.716904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.937833 (E_RNA) where: Base-Base interactions energy: -247.424 where: short stacking energy: -107.257 Base-Backbone interact. energy: -0.579 local terms energy: -106.934640 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -332.956644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.956644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.274772 (E_RNA) where: Base-Base interactions energy: -226.200 where: short stacking energy: -100.279 Base-Backbone interact. energy: -0.143 local terms energy: -106.931271 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -330.031754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.031754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.418416 (E_RNA) where: Base-Base interactions energy: -233.568 where: short stacking energy: -101.188 Base-Backbone interact. energy: -0.083 local terms energy: -96.766745 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -286.501429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.501429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.293580 (E_RNA) where: Base-Base interactions energy: -193.989 where: short stacking energy: -81.455 Base-Backbone interact. energy: -0.117 local terms energy: -93.187437 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -26.515 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: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -397.347509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.347509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.623379 (E_RNA) where: Base-Base interactions energy: -276.272 where: short stacking energy: -117.796 Base-Backbone interact. energy: -0.489 local terms energy: -120.861908 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -394.562893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.562893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.842829 (E_RNA) where: Base-Base interactions energy: -267.459 where: short stacking energy: -125.405 Base-Backbone interact. energy: -0.104 local terms energy: -127.279632 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -379.492079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.492079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.722259 (E_RNA) where: Base-Base interactions energy: -252.790 where: short stacking energy: -110.717 Base-Backbone interact. energy: -0.371 local terms energy: -126.561396 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -383.124443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.124443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.546061 (E_RNA) where: Base-Base interactions energy: -268.290 where: short stacking energy: -120.540 Base-Backbone interact. energy: -0.003 local terms energy: -115.252878 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -34.738 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: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -361.674076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.674076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.917214 (E_RNA) where: Base-Base interactions energy: -243.929 where: short stacking energy: -108.217 Base-Backbone interact. energy: -1.631 local terms energy: -116.357415 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -368.371813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.371813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.639147 (E_RNA) where: Base-Base interactions energy: -260.539 where: short stacking energy: -113.975 Base-Backbone interact. energy: -0.197 local terms energy: -107.903450 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -35.913 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: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -342.884395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.884395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.301343 (E_RNA) where: Base-Base interactions energy: -232.301 where: short stacking energy: -103.171 Base-Backbone interact. energy: -0.028 local terms energy: -110.971693 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -30.606 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: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -331.444156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.444156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.881175 (E_RNA) where: Base-Base interactions energy: -235.402 where: short stacking energy: -103.202 Base-Backbone interact. energy: 0.492 local terms energy: -96.970591 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -359.882625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.882625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.424209 (E_RNA) where: Base-Base interactions energy: -247.383 where: short stacking energy: -113.482 Base-Backbone interact. energy: -0.797 local terms energy: -112.244090 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -34.714 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: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -299.946132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.946132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.984466 (E_RNA) where: Base-Base interactions energy: -207.328 where: short stacking energy: -76.260 Base-Backbone interact. energy: -0.135 local terms energy: -95.521615 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -3.675 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -391.996211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.996211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.194434 (E_RNA) where: Base-Base interactions energy: -273.603 where: short stacking energy: -124.641 Base-Backbone interact. energy: -0.280 local terms energy: -118.312022 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -388.871936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.871936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.948449 (E_RNA) where: Base-Base interactions energy: -264.965 where: short stacking energy: -119.242 Base-Backbone interact. energy: -0.002 local terms energy: -123.982371 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -391.861494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.861494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.899211 (E_RNA) where: Base-Base interactions energy: -264.863 where: short stacking energy: -121.597 Base-Backbone interact. energy: -0.036 local terms energy: -127.000476 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -37.382 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: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -362.969203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.969203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.024773 (E_RNA) where: Base-Base interactions energy: -242.914 where: short stacking energy: -115.456 Base-Backbone interact. energy: -0.103 local terms energy: -120.008023 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -375.308090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.308090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.420287 (E_RNA) where: Base-Base interactions energy: -246.350 where: short stacking energy: -103.844 Base-Backbone interact. energy: -0.680 local terms energy: -128.390543 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -355.937508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.937508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.132962 (E_RNA) where: Base-Base interactions energy: -241.244 where: short stacking energy: -108.843 Base-Backbone interact. energy: -0.118 local terms energy: -114.770503 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -364.560396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.560396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.630372 (E_RNA) where: Base-Base interactions energy: -251.199 where: short stacking energy: -106.989 Base-Backbone interact. energy: -0.199 local terms energy: -113.232875 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -339.713297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.713297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.279278 (E_RNA) where: Base-Base interactions energy: -233.977 where: short stacking energy: -98.898 Base-Backbone interact. energy: -0.003 local terms energy: -106.299122 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -32.403 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: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -325.184649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.184649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.247412 (E_RNA) where: Base-Base interactions energy: -229.321 where: short stacking energy: -103.012 Base-Backbone interact. energy: -0.066 local terms energy: -95.860791 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -30.542 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -342.111777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.111777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.331752 (E_RNA) where: Base-Base interactions energy: -234.916 where: short stacking energy: -101.598 Base-Backbone interact. energy: -0.427 local terms energy: -106.989283 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -9.567 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -33.681 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: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -396.727266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.727266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.820231 (E_RNA) where: Base-Base interactions energy: -266.031 where: short stacking energy: -119.629 Base-Backbone interact. energy: -0.002 local terms energy: -130.786797 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -395.186212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.186212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.303108 (E_RNA) where: Base-Base interactions energy: -268.214 where: short stacking energy: -120.700 Base-Backbone interact. energy: -0.002 local terms energy: -127.086566 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -36.236 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: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -382.482155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.482155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.841575 (E_RNA) where: Base-Base interactions energy: -259.650 where: short stacking energy: -119.561 Base-Backbone interact. energy: -0.012 local terms energy: -123.179618 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -367.420941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.420941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.000621 (E_RNA) where: Base-Base interactions energy: -251.386 where: short stacking energy: -113.266 Base-Backbone interact. energy: -0.294 local terms energy: -116.319814 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -35.395 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: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -360.298362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.298362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.398394 (E_RNA) where: Base-Base interactions energy: -244.593 where: short stacking energy: -106.322 Base-Backbone interact. energy: -0.239 local terms energy: -115.566635 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -373.611899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.611899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.080222 (E_RNA) where: Base-Base interactions energy: -255.206 where: short stacking energy: -114.255 Base-Backbone interact. energy: -0.063 local terms energy: -118.811289 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -36.632 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: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -344.724959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.724959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.955380 (E_RNA) where: Base-Base interactions energy: -232.961 where: short stacking energy: -100.834 Base-Backbone interact. energy: -0.007 local terms energy: -111.987509 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -30.529 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: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -348.602065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.602065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.775388 (E_RNA) where: Base-Base interactions energy: -229.769 where: short stacking energy: -99.066 Base-Backbone interact. energy: -0.170 local terms energy: -118.835784 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -345.342052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.342052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.652416 (E_RNA) where: Base-Base interactions energy: -243.570 where: short stacking energy: -111.090 Base-Backbone interact. energy: -0.015 local terms energy: -102.067763 where: bonds (distance) C4'-P energy: -10.957 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -35.912 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: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -327.830564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.830564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.407214 (E_RNA) where: Base-Base interactions energy: -223.455 where: short stacking energy: -99.500 Base-Backbone interact. energy: -0.625 local terms energy: -104.327047 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -27.235 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: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -382.260906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.260906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.333690 (E_RNA) where: Base-Base interactions energy: -263.690 where: short stacking energy: -121.703 Base-Backbone interact. energy: 0.678 local terms energy: -119.322570 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -386.792256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.792256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.134298 (E_RNA) where: Base-Base interactions energy: -264.703 where: short stacking energy: -118.344 Base-Backbone interact. energy: -0.007 local terms energy: -122.423807 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -381.498529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.498529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.647331 (E_RNA) where: Base-Base interactions energy: -257.378 where: short stacking energy: -114.954 Base-Backbone interact. energy: -0.804 local terms energy: -123.464628 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -375.899142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.899142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.269283 (E_RNA) where: Base-Base interactions energy: -259.977 where: short stacking energy: -116.188 Base-Backbone interact. energy: -0.412 local terms energy: -115.880247 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -40.129 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: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -368.595316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.595316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.676100 (E_RNA) where: Base-Base interactions energy: -251.392 where: short stacking energy: -113.062 Base-Backbone interact. energy: -1.320 local terms energy: -115.963368 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -357.257220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.257220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.315734 (E_RNA) where: Base-Base interactions energy: -251.656 where: short stacking energy: -113.061 Base-Backbone interact. energy: -0.092 local terms energy: -105.567725 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -357.749772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.749772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.276244 (E_RNA) where: Base-Base interactions energy: -240.596 where: short stacking energy: -109.493 Base-Backbone interact. energy: -0.915 local terms energy: -116.765828 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -32.526 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: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -324.822105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.822105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.360901 (E_RNA) where: Base-Base interactions energy: -222.409 where: short stacking energy: -87.490 Base-Backbone interact. energy: -1.102 local terms energy: -101.849742 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -26.639 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: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -323.126947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.126947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.140231 (E_RNA) where: Base-Base interactions energy: -215.135 where: short stacking energy: -96.317 Base-Backbone interact. energy: -0.237 local terms energy: -108.768603 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -29.357 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: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -329.876573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.876573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.351393 (E_RNA) where: Base-Base interactions energy: -220.222 where: short stacking energy: -96.443 Base-Backbone interact. energy: -0.705 local terms energy: -109.424242 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -26.540 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: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -397.603338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.603338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.723243 (E_RNA) where: Base-Base interactions energy: -278.232 where: short stacking energy: -129.077 Base-Backbone interact. energy: -0.001 local terms energy: -119.489947 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -383.761488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.761488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.854288 (E_RNA) where: Base-Base interactions energy: -258.359 where: short stacking energy: -120.524 Base-Backbone interact. energy: -0.361 local terms energy: -125.134050 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -369.781265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.781265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.971500 (E_RNA) where: Base-Base interactions energy: -241.399 where: short stacking energy: -103.059 Base-Backbone interact. energy: -0.142 local terms energy: -129.430575 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -36.695 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: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -375.814584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.814584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.041943 (E_RNA) where: Base-Base interactions energy: -253.946 where: short stacking energy: -107.047 Base-Backbone interact. energy: -0.789 local terms energy: -121.307509 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -35.803 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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -366.886617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.886617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.009537 (E_RNA) where: Base-Base interactions energy: -246.150 where: short stacking energy: -108.597 Base-Backbone interact. energy: -0.029 local terms energy: -120.830102 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -34.276 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: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -363.060887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.060887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.702017 (E_RNA) where: Base-Base interactions energy: -250.016 where: short stacking energy: -114.308 Base-Backbone interact. energy: -0.239 local terms energy: -113.446575 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -36.057 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: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -363.814627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.814627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.897256 (E_RNA) where: Base-Base interactions energy: -258.913 where: short stacking energy: -115.809 Base-Backbone interact. energy: -0.372 local terms energy: -104.612338 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -343.715294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.715294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.995190 (E_RNA) where: Base-Base interactions energy: -253.698 where: short stacking energy: -114.464 Base-Backbone interact. energy: -0.729 local terms energy: -89.568158 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -34.588 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: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -323.815241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.815241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.055789 (E_RNA) where: Base-Base interactions energy: -225.465 where: short stacking energy: -97.846 Base-Backbone interact. energy: -0.650 local terms energy: -97.940507 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -343.818978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.818978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.984134 (E_RNA) where: Base-Base interactions energy: -231.877 where: short stacking energy: -95.209 Base-Backbone interact. energy: -0.505 local terms energy: -111.602947 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -412.527593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.527593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.641945 (E_RNA) where: Base-Base interactions energy: -280.134 where: short stacking energy: -118.478 Base-Backbone interact. energy: -1.201 local terms energy: -131.306983 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -389.041030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.041030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.127473 (E_RNA) where: Base-Base interactions energy: -270.164 where: short stacking energy: -117.777 Base-Backbone interact. energy: -0.305 local terms energy: -118.658697 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -370.894691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.894691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.618799 (E_RNA) where: Base-Base interactions energy: -255.368 where: short stacking energy: -106.852 Base-Backbone interact. energy: -0.164 local terms energy: -116.086530 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -35.589 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: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -360.544187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.544187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.599947 (E_RNA) where: Base-Base interactions energy: -240.334 where: short stacking energy: -105.620 Base-Backbone interact. energy: -0.001 local terms energy: -120.264703 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -359.667947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.667947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.917215 (E_RNA) where: Base-Base interactions energy: -250.501 where: short stacking energy: -118.002 Base-Backbone interact. energy: -0.086 local terms energy: -109.330428 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -366.255807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.255807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.802171 (E_RNA) where: Base-Base interactions energy: -256.148 where: short stacking energy: -122.738 Base-Backbone interact. energy: -0.338 local terms energy: -110.316037 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -37.684 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: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -351.543517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.543517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.721749 (E_RNA) where: Base-Base interactions energy: -239.335 where: short stacking energy: -108.259 Base-Backbone interact. energy: -0.389 local terms energy: -111.998158 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -33.878 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: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -344.731228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.731228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.896274 (E_RNA) where: Base-Base interactions energy: -231.106 where: short stacking energy: -97.996 Base-Backbone interact. energy: -0.225 local terms energy: -113.565488 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -31.743 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: 312 Temperature: 1.300000 Total energy: -322.097552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.097552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.542200 (E_RNA) where: Base-Base interactions energy: -218.187 where: short stacking energy: -98.098 Base-Backbone interact. energy: -0.122 local terms energy: -104.233582 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -29.036 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: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -322.422622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.422622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.624551 (E_RNA) where: Base-Base interactions energy: -220.351 where: short stacking energy: -94.218 Base-Backbone interact. energy: -0.587 local terms energy: -101.686514 where: bonds (distance) C4'-P energy: -10.274 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -384.634753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.634753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.816681 (E_RNA) where: Base-Base interactions energy: -262.230 where: short stacking energy: -116.489 Base-Backbone interact. energy: -1.243 local terms energy: -121.342951 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -392.325826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.325826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.683249 (E_RNA) where: Base-Base interactions energy: -265.471 where: short stacking energy: -123.521 Base-Backbone interact. energy: -0.008 local terms energy: -127.204408 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -35.671 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: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -383.147912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.147912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.316716 (E_RNA) where: Base-Base interactions energy: -259.431 where: short stacking energy: -120.570 Base-Backbone interact. energy: -0.004 local terms energy: -123.882142 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -37.182 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: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -365.229024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.229024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.516430 (E_RNA) where: Base-Base interactions energy: -243.577 where: short stacking energy: -108.230 Base-Backbone interact. energy: -0.047 local terms energy: -121.892687 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -32.598 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: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -363.866536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.866536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.950414 (E_RNA) where: Base-Base interactions energy: -245.445 where: short stacking energy: -103.889 Base-Backbone interact. energy: -0.191 local terms energy: -118.313622 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -357.930007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.930007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.302473 (E_RNA) where: Base-Base interactions energy: -233.812 where: short stacking energy: -106.509 Base-Backbone interact. energy: -0.003 local terms energy: -124.487160 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -32.475 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: 313 Temperature: 1.200000 Total energy: -351.790215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.790215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.910653 (E_RNA) where: Base-Base interactions energy: -232.244 where: short stacking energy: -103.917 Base-Backbone interact. energy: -1.388 local terms energy: -118.278262 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -344.469128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.469128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.728731 (E_RNA) where: Base-Base interactions energy: -232.384 where: short stacking energy: -101.114 Base-Backbone interact. energy: -0.171 local terms energy: -112.173692 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -29.190 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: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -331.451663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.451663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.503978 (E_RNA) where: Base-Base interactions energy: -230.223 where: short stacking energy: -100.922 Base-Backbone interact. energy: 0.850 local terms energy: -102.131779 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -322.878221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.878221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.369332 (E_RNA) where: Base-Base interactions energy: -222.703 where: short stacking energy: -96.814 Base-Backbone interact. energy: -0.364 local terms energy: -100.301712 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -26.950 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: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -405.279429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.279429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.317118 (E_RNA) where: Base-Base interactions energy: -282.364 where: short stacking energy: -127.897 Base-Backbone interact. energy: -0.006 local terms energy: -122.946994 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -35.111 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: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -384.884774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.884774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.445738 (E_RNA) where: Base-Base interactions energy: -262.864 where: short stacking energy: -113.161 Base-Backbone interact. energy: -0.640 local terms energy: -121.942037 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -32.456 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: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -383.937639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.937639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.043568 (E_RNA) where: Base-Base interactions energy: -255.031 where: short stacking energy: -114.141 Base-Backbone interact. energy: -0.005 local terms energy: -129.007342 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -363.030426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.030426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.188329 (E_RNA) where: Base-Base interactions energy: -242.811 where: short stacking energy: -100.893 Base-Backbone interact. energy: -0.605 local terms energy: -119.772519 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -362.552984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.552984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.653381 (E_RNA) where: Base-Base interactions energy: -252.654 where: short stacking energy: -115.704 Base-Backbone interact. energy: -0.005 local terms energy: -109.994363 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -361.207758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.207758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.434612 (E_RNA) where: Base-Base interactions energy: -242.843 where: short stacking energy: -106.265 Base-Backbone interact. energy: 0.052 local terms energy: -118.642971 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -349.797741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.797741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.039267 (E_RNA) where: Base-Base interactions energy: -243.043 where: short stacking energy: -101.399 Base-Backbone interact. energy: -0.163 local terms energy: -106.832885 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -34.089 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: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -340.221048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.221048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.506814 (E_RNA) where: Base-Base interactions energy: -227.511 where: short stacking energy: -98.366 Base-Backbone interact. energy: -0.216 local terms energy: -112.779541 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -343.039962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.039962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.696580 (E_RNA) where: Base-Base interactions energy: -238.198 where: short stacking energy: -104.343 Base-Backbone interact. energy: -1.017 local terms energy: -104.481613 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -31.692 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: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -325.221329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.221329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.007130 (E_RNA) where: Base-Base interactions energy: -220.274 where: short stacking energy: -97.091 Base-Backbone interact. energy: 1.248 local terms energy: -106.980976 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -27.544 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: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -400.250684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.250684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.450722 (E_RNA) where: Base-Base interactions energy: -271.603 where: short stacking energy: -122.025 Base-Backbone interact. energy: -0.733 local terms energy: -128.114850 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -35.443 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: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -393.945346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.945346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.245582 (E_RNA) where: Base-Base interactions energy: -269.209 where: short stacking energy: -119.515 Base-Backbone interact. energy: -0.241 local terms energy: -124.795256 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -36.784 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: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -388.736434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.736434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.903158 (E_RNA) where: Base-Base interactions energy: -258.972 where: short stacking energy: -118.675 Base-Backbone interact. energy: -0.008 local terms energy: -129.923200 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -34.827 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: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -376.994702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.994702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.015973 (E_RNA) where: Base-Base interactions energy: -259.976 where: short stacking energy: -117.947 Base-Backbone interact. energy: -0.512 local terms energy: -116.527528 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -365.538696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.538696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.687500 (E_RNA) where: Base-Base interactions energy: -263.288 where: short stacking energy: -109.591 Base-Backbone interact. energy: -0.013 local terms energy: -102.387237 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -363.297361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.297361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.381708 (E_RNA) where: Base-Base interactions energy: -249.898 where: short stacking energy: -115.707 Base-Backbone interact. energy: -0.763 local terms energy: -112.720149 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -358.778586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.778586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.848097 (E_RNA) where: Base-Base interactions energy: -242.373 where: short stacking energy: -109.437 Base-Backbone interact. energy: -0.396 local terms energy: -116.079448 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -343.342405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.342405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.482948 (E_RNA) where: Base-Base interactions energy: -239.204 where: short stacking energy: -108.966 Base-Backbone interact. energy: 1.085 local terms energy: -105.363385 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -322.604085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.604085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.932067 (E_RNA) where: Base-Base interactions energy: -217.536 where: short stacking energy: -95.140 Base-Backbone interact. energy: -1.131 local terms energy: -104.265515 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -27.386 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: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -301.585984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.585984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.117901 (E_RNA) where: Base-Base interactions energy: -205.549 where: short stacking energy: -93.591 Base-Backbone interact. energy: -0.189 local terms energy: -96.380376 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -30.038 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: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -395.328536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.328536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.441855 (E_RNA) where: Base-Base interactions energy: -260.584 where: short stacking energy: -122.101 Base-Backbone interact. energy: -0.008 local terms energy: -134.849810 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -37.563 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: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -387.116564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.116564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.278909 (E_RNA) where: Base-Base interactions energy: -261.208 where: short stacking energy: -110.571 Base-Backbone interact. energy: -0.015 local terms energy: -126.056146 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -36.887 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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -387.491359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.491359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.662218 (E_RNA) where: Base-Base interactions energy: -264.390 where: short stacking energy: -122.385 Base-Backbone interact. energy: -0.494 local terms energy: -122.778273 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -371.820379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.820379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.845561 (E_RNA) where: Base-Base interactions energy: -252.185 where: short stacking energy: -113.219 Base-Backbone interact. energy: -0.219 local terms energy: -119.440751 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -35.457 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: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -360.483379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.483379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.524379 (E_RNA) where: Base-Base interactions energy: -244.165 where: short stacking energy: -104.896 Base-Backbone interact. energy: -0.933 local terms energy: -115.426346 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -30.976 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: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -354.805676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.805676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.071699 (E_RNA) where: Base-Base interactions energy: -247.150 where: short stacking energy: -99.870 Base-Backbone interact. energy: -0.523 local terms energy: -107.399379 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -357.122072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.122072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.341065 (E_RNA) where: Base-Base interactions energy: -241.432 where: short stacking energy: -105.861 Base-Backbone interact. energy: -0.502 local terms energy: -115.406949 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -345.643172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.643172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.875449 (E_RNA) where: Base-Base interactions energy: -233.066 where: short stacking energy: -100.938 Base-Backbone interact. energy: -0.004 local terms energy: -112.805330 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -303.032139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.032139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.511766 (E_RNA) where: Base-Base interactions energy: -201.575 where: short stacking energy: -87.484 Base-Backbone interact. energy: -1.367 local terms energy: -101.570033 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -329.175797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.175797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.404396 (E_RNA) where: Base-Base interactions energy: -230.859 where: short stacking energy: -98.340 Base-Backbone interact. energy: 0.322 local terms energy: -98.867448 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -392.018893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.018893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.243931 (E_RNA) where: Base-Base interactions energy: -262.950 where: short stacking energy: -125.585 Base-Backbone interact. energy: -0.148 local terms energy: -129.145747 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -36.011 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: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -396.900396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.900396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.911191 (E_RNA) where: Base-Base interactions energy: -269.760 where: short stacking energy: -127.438 Base-Backbone interact. energy: -0.027 local terms energy: -127.124285 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -373.387684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.387684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.906847 (E_RNA) where: Base-Base interactions energy: -248.566 where: short stacking energy: -103.626 Base-Backbone interact. energy: -0.387 local terms energy: -124.954165 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -36.169 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: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -375.510041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.510041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.617205 (E_RNA) where: Base-Base interactions energy: -263.656 where: short stacking energy: -121.290 Base-Backbone interact. energy: -0.158 local terms energy: -111.803342 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -363.186910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.186910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.326903 (E_RNA) where: Base-Base interactions energy: -243.703 where: short stacking energy: -106.844 Base-Backbone interact. energy: -0.457 local terms energy: -119.166065 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -354.576559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.576559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.111261 (E_RNA) where: Base-Base interactions energy: -237.889 where: short stacking energy: -100.136 Base-Backbone interact. energy: -0.006 local terms energy: -117.216373 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -338.481142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.481142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.567987 (E_RNA) where: Base-Base interactions energy: -236.541 where: short stacking energy: -101.939 Base-Backbone interact. energy: -0.256 local terms energy: -101.771103 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -342.679232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.679232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.828643 (E_RNA) where: Base-Base interactions energy: -241.259 where: short stacking energy: -106.686 Base-Backbone interact. energy: -0.107 local terms energy: -101.462519 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -336.994121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.994121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.220224 (E_RNA) where: Base-Base interactions energy: -227.342 where: short stacking energy: -96.974 Base-Backbone interact. energy: -0.207 local terms energy: -109.671209 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -29.167 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: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -330.389035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.389035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.493145 (E_RNA) where: Base-Base interactions energy: -226.633 where: short stacking energy: -93.913 Base-Backbone interact. energy: -0.532 local terms energy: -103.328124 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -391.825954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.825954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.210354 (E_RNA) where: Base-Base interactions energy: -260.248 where: short stacking energy: -112.133 Base-Backbone interact. energy: -0.021 local terms energy: -131.940989 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -38.602 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: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -388.910111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.910111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.131760 (E_RNA) where: Base-Base interactions energy: -263.763 where: short stacking energy: -116.231 Base-Backbone interact. energy: -0.003 local terms energy: -125.366416 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -378.433809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.433809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.598565 (E_RNA) where: Base-Base interactions energy: -258.126 where: short stacking energy: -108.644 Base-Backbone interact. energy: -0.513 local terms energy: -119.959549 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -364.418796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.418796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.814403 (E_RNA) where: Base-Base interactions energy: -247.018 where: short stacking energy: -105.353 Base-Backbone interact. energy: -0.042 local terms energy: -117.754285 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -374.026224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.026224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.078453 (E_RNA) where: Base-Base interactions energy: -255.067 where: short stacking energy: -118.039 Base-Backbone interact. energy: -0.007 local terms energy: -119.005116 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -359.974085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.974085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.019150 (E_RNA) where: Base-Base interactions energy: -241.790 where: short stacking energy: -103.572 Base-Backbone interact. energy: -0.004 local terms energy: -118.225391 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -345.846542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.846542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.139494 (E_RNA) where: Base-Base interactions energy: -239.256 where: short stacking energy: -103.415 Base-Backbone interact. energy: -0.048 local terms energy: -106.835891 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -354.348050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.348050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.721422 (E_RNA) where: Base-Base interactions energy: -249.194 where: short stacking energy: -108.826 Base-Backbone interact. energy: -0.044 local terms energy: -105.483142 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -30.337 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: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -335.897093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.897093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.397331 (E_RNA) where: Base-Base interactions energy: -234.662 where: short stacking energy: -96.054 Base-Backbone interact. energy: -1.279 local terms energy: -100.456809 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -31.402 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: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -326.276464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.276464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.651328 (E_RNA) where: Base-Base interactions energy: -227.081 where: short stacking energy: -93.896 Base-Backbone interact. energy: -0.369 local terms energy: -99.201185 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -382.522745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.522745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.904569 (E_RNA) where: Base-Base interactions energy: -258.705 where: short stacking energy: -114.911 Base-Backbone interact. energy: -0.084 local terms energy: -124.115599 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -33.066 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: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -389.807074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.807074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.864553 (E_RNA) where: Base-Base interactions energy: -266.714 where: short stacking energy: -118.192 Base-Backbone interact. energy: -0.012 local terms energy: -123.138467 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -377.340333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.340333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.651001 (E_RNA) where: Base-Base interactions energy: -261.638 where: short stacking energy: -121.607 Base-Backbone interact. energy: -0.402 local terms energy: -115.611380 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -379.666298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.666298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.940269 (E_RNA) where: Base-Base interactions energy: -249.200 where: short stacking energy: -111.260 Base-Backbone interact. energy: 0.516 local terms energy: -131.255946 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -37.186 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: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -368.742920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.742920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.989710 (E_RNA) where: Base-Base interactions energy: -243.961 where: short stacking energy: -111.176 Base-Backbone interact. energy: -0.272 local terms energy: -124.756103 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -33.754 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: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -359.926598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.926598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.997225 (E_RNA) where: Base-Base interactions energy: -244.712 where: short stacking energy: -111.092 Base-Backbone interact. energy: 0.296 local terms energy: -115.581002 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -349.594296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.594296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.623672 (E_RNA) where: Base-Base interactions energy: -233.477 where: short stacking energy: -99.824 Base-Backbone interact. energy: -0.111 local terms energy: -116.035714 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -341.443433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.443433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.724511 (E_RNA) where: Base-Base interactions energy: -230.187 where: short stacking energy: -97.213 Base-Backbone interact. energy: -0.002 local terms energy: -111.535034 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -34.875 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: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -330.090414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.090414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.294146 (E_RNA) where: Base-Base interactions energy: -222.217 where: short stacking energy: -93.048 Base-Backbone interact. energy: -0.106 local terms energy: -107.971408 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -28.305 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: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -325.031654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.031654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.190985 (E_RNA) where: Base-Base interactions energy: -224.922 where: short stacking energy: -95.168 Base-Backbone interact. energy: -0.966 local terms energy: -99.302713 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -26.925 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: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -394.659430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.659430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.889037 (E_RNA) where: Base-Base interactions energy: -265.240 where: short stacking energy: -120.017 Base-Backbone interact. energy: -0.028 local terms energy: -129.621100 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -393.013363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.013363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.087394 (E_RNA) where: Base-Base interactions energy: -262.777 where: short stacking energy: -121.427 Base-Backbone interact. energy: -0.162 local terms energy: -130.147425 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -372.346170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.346170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.572191 (E_RNA) where: Base-Base interactions energy: -252.957 where: short stacking energy: -109.890 Base-Backbone interact. energy: 0.147 local terms energy: -119.762091 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -35.480 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: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -372.652416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.652416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.827591 (E_RNA) where: Base-Base interactions energy: -254.789 where: short stacking energy: -113.545 Base-Backbone interact. energy: -0.088 local terms energy: -117.950906 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -35.165 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: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -359.464924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.464924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.130151 (E_RNA) where: Base-Base interactions energy: -248.387 where: short stacking energy: -109.091 Base-Backbone interact. energy: -0.667 local terms energy: -111.075675 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -30.966 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: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -364.519211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.519211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.818061 (E_RNA) where: Base-Base interactions energy: -243.280 where: short stacking energy: -104.568 Base-Backbone interact. energy: -0.294 local terms energy: -121.244332 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -33.543 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: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -359.162339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.162339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.456349 (E_RNA) where: Base-Base interactions energy: -248.404 where: short stacking energy: -114.851 Base-Backbone interact. energy: -0.697 local terms energy: -110.355121 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -37.250 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: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -337.326263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.326263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.728819 (E_RNA) where: Base-Base interactions energy: -237.000 where: short stacking energy: -107.623 Base-Backbone interact. energy: -0.298 local terms energy: -100.431137 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -32.972 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: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -342.418814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.418814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.453903 (E_RNA) where: Base-Base interactions energy: -238.373 where: short stacking energy: -96.077 Base-Backbone interact. energy: -0.124 local terms energy: -103.957332 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -323.783671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.783671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.931927 (E_RNA) where: Base-Base interactions energy: -223.008 where: short stacking energy: -90.622 Base-Backbone interact. energy: -0.709 local terms energy: -100.215244 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -381.632643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.632643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.850648 (E_RNA) where: Base-Base interactions energy: -253.432 where: short stacking energy: -118.181 Base-Backbone interact. energy: -1.102 local terms energy: -127.315987 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -36.158 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: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -382.713006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.713006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.905979 (E_RNA) where: Base-Base interactions energy: -255.575 where: short stacking energy: -114.955 Base-Backbone interact. energy: -0.274 local terms energy: -127.057015 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -367.411129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.411129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.438858 (E_RNA) where: Base-Base interactions energy: -256.429 where: short stacking energy: -112.641 Base-Backbone interact. energy: -0.041 local terms energy: -110.969202 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -33.445 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: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -363.825825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.825825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.143041 (E_RNA) where: Base-Base interactions energy: -246.783 where: short stacking energy: -105.882 Base-Backbone interact. energy: -0.127 local terms energy: -117.232542 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -32.653 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -368.677502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.677502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.038574 (E_RNA) where: Base-Base interactions energy: -252.351 where: short stacking energy: -112.964 Base-Backbone interact. energy: -2.870 local terms energy: -113.817516 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -34.906 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: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -355.936603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.936603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.169097 (E_RNA) where: Base-Base interactions energy: -240.819 where: short stacking energy: -110.201 Base-Backbone interact. energy: -0.077 local terms energy: -115.273003 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -33.237 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: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -341.430177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.430177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.922616 (E_RNA) where: Base-Base interactions energy: -228.288 where: short stacking energy: -99.312 Base-Backbone interact. energy: -0.071 local terms energy: -113.564081 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -35.094 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: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -349.605935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.605935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.739521 (E_RNA) where: Base-Base interactions energy: -243.287 where: short stacking energy: -107.929 Base-Backbone interact. energy: -0.017 local terms energy: -106.434732 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -333.956899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.956899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.333121 (E_RNA) where: Base-Base interactions energy: -227.629 where: short stacking energy: -98.347 Base-Backbone interact. energy: -0.313 local terms energy: -106.390371 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -331.707735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.707735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.254988 (E_RNA) where: Base-Base interactions energy: -222.043 where: short stacking energy: -102.248 Base-Backbone interact. energy: -0.001 local terms energy: -110.211028 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -31.229 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: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -395.569176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.569176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.794647 (E_RNA) where: Base-Base interactions energy: -272.655 where: short stacking energy: -120.772 Base-Backbone interact. energy: -1.094 local terms energy: -122.046262 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -39.167 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: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -372.958753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.958753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.245324 (E_RNA) where: Base-Base interactions energy: -244.330 where: short stacking energy: -109.296 Base-Backbone interact. energy: -0.017 local terms energy: -128.898589 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -374.744459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.744459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.060152 (E_RNA) where: Base-Base interactions energy: -254.907 where: short stacking energy: -110.166 Base-Backbone interact. energy: 0.723 local terms energy: -120.876858 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -31.799 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: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -373.777472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.777472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.979561 (E_RNA) where: Base-Base interactions energy: -247.619 where: short stacking energy: -119.136 Base-Backbone interact. energy: -0.641 local terms energy: -125.720250 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -373.871049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.871049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.013141 (E_RNA) where: Base-Base interactions energy: -253.402 where: short stacking energy: -107.214 Base-Backbone interact. energy: -0.084 local terms energy: -120.527220 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -33.917 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: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -358.572230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.572230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.935525 (E_RNA) where: Base-Base interactions energy: -247.287 where: short stacking energy: -110.945 Base-Backbone interact. energy: -0.420 local terms energy: -111.228191 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -34.214 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: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -345.407399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.407399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.511970 (E_RNA) where: Base-Base interactions energy: -248.509 where: short stacking energy: -101.367 Base-Backbone interact. energy: -0.030 local terms energy: -96.973217 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -346.105261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.105261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.316616 (E_RNA) where: Base-Base interactions energy: -237.306 where: short stacking energy: -108.186 Base-Backbone interact. energy: -0.022 local terms energy: -108.988097 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -331.604986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.604986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.970359 (E_RNA) where: Base-Base interactions energy: -232.326 where: short stacking energy: -101.574 Base-Backbone interact. energy: -0.028 local terms energy: -99.615889 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -8.265 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -35.442 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: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -313.109424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.109424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.478555 (E_RNA) where: Base-Base interactions energy: -213.741 where: short stacking energy: -96.161 Base-Backbone interact. energy: -0.110 local terms energy: -99.627997 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -28.066 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: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -395.271351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.271351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.383356 (E_RNA) where: Base-Base interactions energy: -268.827 where: short stacking energy: -117.059 Base-Backbone interact. energy: -0.004 local terms energy: -126.552307 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -39.438 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: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -385.563397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.563397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.708850 (E_RNA) where: Base-Base interactions energy: -260.023 where: short stacking energy: -115.916 Base-Backbone interact. energy: -0.001 local terms energy: -125.684715 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -36.720 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: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -387.975693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.975693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.976836 (E_RNA) where: Base-Base interactions energy: -265.080 where: short stacking energy: -112.119 Base-Backbone interact. energy: -0.371 local terms energy: -122.525281 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -384.004320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.004320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.347224 (E_RNA) where: Base-Base interactions energy: -256.877 where: short stacking energy: -113.924 Base-Backbone interact. energy: -0.001 local terms energy: -127.469268 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -36.180 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: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -356.343275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.343275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.462737 (E_RNA) where: Base-Base interactions energy: -248.507 where: short stacking energy: -104.381 Base-Backbone interact. energy: -0.174 local terms energy: -107.781505 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -358.566608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.566608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.889949 (E_RNA) where: Base-Base interactions energy: -240.449 where: short stacking energy: -108.752 Base-Backbone interact. energy: -0.316 local terms energy: -118.125725 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -354.841712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.841712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.033452 (E_RNA) where: Base-Base interactions energy: -245.290 where: short stacking energy: -115.228 Base-Backbone interact. energy: -0.335 local terms energy: -109.409341 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -31.775 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: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -332.006605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.006605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.344699 (E_RNA) where: Base-Base interactions energy: -237.951 where: short stacking energy: -101.101 Base-Backbone interact. energy: 0.606 local terms energy: -94.999709 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -27.426 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: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -347.404190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.404190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.495354 (E_RNA) where: Base-Base interactions energy: -236.401 where: short stacking energy: -109.861 Base-Backbone interact. energy: -0.028 local terms energy: -111.066558 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -332.655873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.655873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.796266 (E_RNA) where: Base-Base interactions energy: -222.705 where: short stacking energy: -89.965 Base-Backbone interact. energy: -0.000 local terms energy: -110.091310 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -403.980866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.980866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.117211 (E_RNA) where: Base-Base interactions energy: -268.391 where: short stacking energy: -123.914 Base-Backbone interact. energy: -1.318 local terms energy: -134.407906 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -381.285206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.285206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.621583 (E_RNA) where: Base-Base interactions energy: -265.933 where: short stacking energy: -114.096 Base-Backbone interact. energy: -0.335 local terms energy: -115.353309 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -32.274 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: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -386.132669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.132669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.173531 (E_RNA) where: Base-Base interactions energy: -268.368 where: short stacking energy: -121.111 Base-Backbone interact. energy: -0.275 local terms energy: -117.529573 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -367.491478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.491478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.765120 (E_RNA) where: Base-Base interactions energy: -237.982 where: short stacking energy: -112.633 Base-Backbone interact. energy: 0.124 local terms energy: -129.907766 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -36.369 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: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -362.993207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.993207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.102946 (E_RNA) where: Base-Base interactions energy: -246.208 where: short stacking energy: -106.157 Base-Backbone interact. energy: -0.181 local terms energy: -116.714287 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -33.240 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: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -352.611230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.611230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.958213 (E_RNA) where: Base-Base interactions energy: -237.238 where: short stacking energy: -104.577 Base-Backbone interact. energy: -0.234 local terms energy: -115.485920 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -348.930139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.930139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.096839 (E_RNA) where: Base-Base interactions energy: -236.931 where: short stacking energy: -100.177 Base-Backbone interact. energy: -0.678 local terms energy: -111.488581 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -33.300 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: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -345.547248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.547248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.629576 (E_RNA) where: Base-Base interactions energy: -227.188 where: short stacking energy: -92.683 Base-Backbone interact. energy: -0.048 local terms energy: -118.393693 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -333.258258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.258258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.518293 (E_RNA) where: Base-Base interactions energy: -225.401 where: short stacking energy: -97.883 Base-Backbone interact. energy: -0.037 local terms energy: -108.079893 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -30.813 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: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -317.260090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.260090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.582684 (E_RNA) where: Base-Base interactions energy: -213.589 where: short stacking energy: -93.161 Base-Backbone interact. energy: -0.371 local terms energy: -103.621989 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -29.819 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: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -394.078972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.078972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.282578 (E_RNA) where: Base-Base interactions energy: -269.763 where: short stacking energy: -119.706 Base-Backbone interact. energy: -0.093 local terms energy: -124.426244 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -35.956 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: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -386.356578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.356578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.599044 (E_RNA) where: Base-Base interactions energy: -264.698 where: short stacking energy: -120.188 Base-Backbone interact. energy: -0.609 local terms energy: -121.292112 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -38.363 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: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -370.534221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.534221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.694424 (E_RNA) where: Base-Base interactions energy: -261.737 where: short stacking energy: -105.984 Base-Backbone interact. energy: -0.616 local terms energy: -108.341174 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -35.019 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: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -368.270077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.270077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.310253 (E_RNA) where: Base-Base interactions energy: -255.792 where: short stacking energy: -105.301 Base-Backbone interact. energy: -0.174 local terms energy: -112.343969 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -363.630665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.630665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.026217 (E_RNA) where: Base-Base interactions energy: -238.385 where: short stacking energy: -96.649 Base-Backbone interact. energy: -0.956 local terms energy: -124.684353 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -350.836202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.836202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.904888 (E_RNA) where: Base-Base interactions energy: -243.946 where: short stacking energy: -104.347 Base-Backbone interact. energy: -0.418 local terms energy: -106.541626 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -28.985 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: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -339.024883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.024883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.237729 (E_RNA) where: Base-Base interactions energy: -225.978 where: short stacking energy: -93.301 Base-Backbone interact. energy: -1.241 local terms energy: -112.019034 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -357.671246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.671246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.709805 (E_RNA) where: Base-Base interactions energy: -242.168 where: short stacking energy: -110.294 Base-Backbone interact. energy: -0.051 local terms energy: -115.490510 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -325.918055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.918055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.399915 (E_RNA) where: Base-Base interactions energy: -216.289 where: short stacking energy: -91.221 Base-Backbone interact. energy: -0.805 local terms energy: -109.305700 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -328.501095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.501095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.917140 (E_RNA) where: Base-Base interactions energy: -219.496 where: short stacking energy: -82.274 Base-Backbone interact. energy: -0.467 local terms energy: -108.954653 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -27.082 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: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -387.940218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.940218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.424066 (E_RNA) where: Base-Base interactions energy: -264.878 where: short stacking energy: -116.161 Base-Backbone interact. energy: -0.005 local terms energy: -123.541129 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -383.197489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.197489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.274017 (E_RNA) where: Base-Base interactions energy: -257.658 where: short stacking energy: -116.713 Base-Backbone interact. energy: -0.665 local terms energy: -124.951388 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -373.860359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.860359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.032772 (E_RNA) where: Base-Base interactions energy: -264.482 where: short stacking energy: -119.256 Base-Backbone interact. energy: -0.358 local terms energy: -109.193065 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -373.428427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.428427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.564782 (E_RNA) where: Base-Base interactions energy: -258.138 where: short stacking energy: -111.608 Base-Backbone interact. energy: -0.011 local terms energy: -115.415845 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -34.670 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: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -364.848802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.848802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.023615 (E_RNA) where: Base-Base interactions energy: -255.105 where: short stacking energy: -108.229 Base-Backbone interact. energy: -0.075 local terms energy: -109.843861 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -352.878561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.878561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.935711 (E_RNA) where: Base-Base interactions energy: -244.232 where: short stacking energy: -111.006 Base-Backbone interact. energy: -0.006 local terms energy: -108.697267 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -341.591624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.591624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.664287 (E_RNA) where: Base-Base interactions energy: -244.466 where: short stacking energy: -106.097 Base-Backbone interact. energy: -0.228 local terms energy: -96.969823 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -9.414 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -34.318 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: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -335.488607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.488607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.644520 (E_RNA) where: Base-Base interactions energy: -230.438 where: short stacking energy: -102.501 Base-Backbone interact. energy: -0.281 local terms energy: -104.925065 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -335.161362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.161362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.749094 (E_RNA) where: Base-Base interactions energy: -230.154 where: short stacking energy: -93.250 Base-Backbone interact. energy: -0.353 local terms energy: -105.242005 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -28.962 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: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -337.467517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.467517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.934333 (E_RNA) where: Base-Base interactions energy: -238.356 where: short stacking energy: -104.822 Base-Backbone interact. energy: -0.252 local terms energy: -99.326521 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -7.448 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -32.155 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: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -388.873968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.873968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.047949 (E_RNA) where: Base-Base interactions energy: -266.204 where: short stacking energy: -121.523 Base-Backbone interact. energy: -0.000 local terms energy: -122.843091 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -372.452249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.452249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.596936 (E_RNA) where: Base-Base interactions energy: -247.921 where: short stacking energy: -108.375 Base-Backbone interact. energy: -0.484 local terms energy: -124.192742 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -32.359 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: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -391.535423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.535423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.580081 (E_RNA) where: Base-Base interactions energy: -273.776 where: short stacking energy: -112.127 Base-Backbone interact. energy: -0.042 local terms energy: -117.761911 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -375.600019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.600019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.029926 (E_RNA) where: Base-Base interactions energy: -260.454 where: short stacking energy: -115.338 Base-Backbone interact. energy: -0.096 local terms energy: -115.479967 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -35.978 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: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -357.897578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.897578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.611070 (E_RNA) where: Base-Base interactions energy: -239.696 where: short stacking energy: -104.782 Base-Backbone interact. energy: -0.179 local terms energy: -118.735911 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -31.044 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: 327 Temperature: 1.150000 Total energy: -359.211241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.211241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.740251 (E_RNA) where: Base-Base interactions energy: -242.898 where: short stacking energy: -105.069 Base-Backbone interact. energy: -0.986 local terms energy: -115.856070 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -34.366 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: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -356.668116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.668116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.991491 (E_RNA) where: Base-Base interactions energy: -251.866 where: short stacking energy: -110.187 Base-Backbone interact. energy: -0.253 local terms energy: -104.872396 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -34.581 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: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -330.486459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.486459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.965568 (E_RNA) where: Base-Base interactions energy: -227.408 where: short stacking energy: -98.217 Base-Backbone interact. energy: -0.034 local terms energy: -103.523068 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -29.271 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: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -336.972994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.972994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.374708 (E_RNA) where: Base-Base interactions energy: -225.436 where: short stacking energy: -96.702 Base-Backbone interact. energy: -0.306 local terms energy: -111.631998 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -28.370 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: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -304.457409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.457409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.383928 (E_RNA) where: Base-Base interactions energy: -208.252 where: short stacking energy: -84.152 Base-Backbone interact. energy: -1.465 local terms energy: -95.666842 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -28.275 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: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -380.295508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.295508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.639593 (E_RNA) where: Base-Base interactions energy: -250.955 where: short stacking energy: -111.728 Base-Backbone interact. energy: -0.002 local terms energy: -129.682430 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -385.450999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.450999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.696789 (E_RNA) where: Base-Base interactions energy: -258.469 where: short stacking energy: -112.447 Base-Backbone interact. energy: -0.072 local terms energy: -127.155109 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -381.461286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.461286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.970486 (E_RNA) where: Base-Base interactions energy: -262.058 where: short stacking energy: -118.440 Base-Backbone interact. energy: -0.157 local terms energy: -119.755081 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -37.639 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: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -375.151966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.151966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.232395 (E_RNA) where: Base-Base interactions energy: -250.001 where: short stacking energy: -109.059 Base-Backbone interact. energy: -0.009 local terms energy: -125.222549 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -34.511 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: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -364.977410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.977410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.056795 (E_RNA) where: Base-Base interactions energy: -249.682 where: short stacking energy: -104.587 Base-Backbone interact. energy: -0.097 local terms energy: -115.278068 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -32.906 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -345.277765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.277765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.574981 (E_RNA) where: Base-Base interactions energy: -236.225 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.390 local terms energy: -108.959944 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -32.400 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: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -354.243364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.243364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.862189 (E_RNA) where: Base-Base interactions energy: -231.942 where: short stacking energy: -110.103 Base-Backbone interact. energy: -0.323 local terms energy: -122.597075 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -33.246 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: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -355.459161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.459161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.678565 (E_RNA) where: Base-Base interactions energy: -242.718 where: short stacking energy: -104.997 Base-Backbone interact. energy: -0.009 local terms energy: -112.950793 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -322.968789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.968789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.238558 (E_RNA) where: Base-Base interactions energy: -215.234 where: short stacking energy: -94.371 Base-Backbone interact. energy: 0.304 local terms energy: -108.309018 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -29.106 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: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -315.570253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.570253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.126536 (E_RNA) where: Base-Base interactions energy: -208.770 where: short stacking energy: -85.450 Base-Backbone interact. energy: -0.412 local terms energy: -106.944192 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -30.418 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: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -391.152006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.152006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.292745 (E_RNA) where: Base-Base interactions energy: -263.142 where: short stacking energy: -108.642 Base-Backbone interact. energy: -0.140 local terms energy: -128.010594 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -35.170 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: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -383.009600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.009600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.142424 (E_RNA) where: Base-Base interactions energy: -265.672 where: short stacking energy: -118.189 Base-Backbone interact. energy: -0.005 local terms energy: -117.465695 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -385.890174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.890174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.942402 (E_RNA) where: Base-Base interactions energy: -255.262 where: short stacking energy: -112.989 Base-Backbone interact. energy: -0.430 local terms energy: -130.250379 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -377.344257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.344257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.501621 (E_RNA) where: Base-Base interactions energy: -258.999 where: short stacking energy: -113.102 Base-Backbone interact. energy: -0.368 local terms energy: -118.134676 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -32.331 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: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -365.605238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.605238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.885049 (E_RNA) where: Base-Base interactions energy: -253.460 where: short stacking energy: -118.646 Base-Backbone interact. energy: -0.116 local terms energy: -112.309355 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -349.391913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.391913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.011299 (E_RNA) where: Base-Base interactions energy: -241.235 where: short stacking energy: -103.779 Base-Backbone interact. energy: -0.165 local terms energy: -108.610580 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -31.223 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: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -348.112682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.112682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.313525 (E_RNA) where: Base-Base interactions energy: -231.057 where: short stacking energy: -104.139 Base-Backbone interact. energy: -0.012 local terms energy: -117.244658 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -332.518956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.518956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.752332 (E_RNA) where: Base-Base interactions energy: -222.759 where: short stacking energy: -94.107 Base-Backbone interact. energy: -0.020 local terms energy: -109.972895 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -320.831621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.831621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.275962 (E_RNA) where: Base-Base interactions energy: -215.406 where: short stacking energy: -92.359 Base-Backbone interact. energy: -0.804 local terms energy: -105.066672 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -316.130763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.130763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.336187 (E_RNA) where: Base-Base interactions energy: -210.316 where: short stacking energy: -88.485 Base-Backbone interact. energy: -0.727 local terms energy: -105.293542 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -26.716 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: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -385.527363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.527363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.640114 (E_RNA) where: Base-Base interactions energy: -266.374 where: short stacking energy: -114.981 Base-Backbone interact. energy: -0.030 local terms energy: -119.235390 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -35.751 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: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -388.127259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.127259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.444844 (E_RNA) where: Base-Base interactions energy: -263.223 where: short stacking energy: -115.241 Base-Backbone interact. energy: -0.006 local terms energy: -125.215680 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -379.722352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.722352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.840805 (E_RNA) where: Base-Base interactions energy: -255.535 where: short stacking energy: -115.087 Base-Backbone interact. energy: -0.420 local terms energy: -123.885760 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -368.473346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.473346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.483999 (E_RNA) where: Base-Base interactions energy: -252.991 where: short stacking energy: -113.510 Base-Backbone interact. energy: -1.817 local terms energy: -114.676521 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -34.974 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: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -377.888068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.888068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.986245 (E_RNA) where: Base-Base interactions energy: -254.551 where: short stacking energy: -117.437 Base-Backbone interact. energy: -0.046 local terms energy: -123.388739 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -356.619672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.619672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.735528 (E_RNA) where: Base-Base interactions energy: -247.785 where: short stacking energy: -109.702 Base-Backbone interact. energy: -0.002 local terms energy: -108.948748 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -355.359473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.359473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.852014 (E_RNA) where: Base-Base interactions energy: -239.150 where: short stacking energy: -107.053 Base-Backbone interact. energy: 1.374 local terms energy: -118.075538 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -318.109471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.109471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.819493 (E_RNA) where: Base-Base interactions energy: -208.141 where: short stacking energy: -90.697 Base-Backbone interact. energy: -0.792 local terms energy: -109.886429 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -28.381 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: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -336.727201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.727201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.400630 (E_RNA) where: Base-Base interactions energy: -229.203 where: short stacking energy: -93.726 Base-Backbone interact. energy: 0.184 local terms energy: -108.382311 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -30.685 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: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -314.454106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.454106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.215426 (E_RNA) where: Base-Base interactions energy: -203.228 where: short stacking energy: -78.714 Base-Backbone interact. energy: -0.435 local terms energy: -111.551905 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -384.239951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.239951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.409418 (E_RNA) where: Base-Base interactions energy: -253.629 where: short stacking energy: -111.794 Base-Backbone interact. energy: -0.128 local terms energy: -130.652178 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -35.759 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: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -393.973401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.973401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.098605 (E_RNA) where: Base-Base interactions energy: -261.984 where: short stacking energy: -120.780 Base-Backbone interact. energy: -0.092 local terms energy: -132.023190 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -384.733973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.733973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.815415 (E_RNA) where: Base-Base interactions energy: -255.376 where: short stacking energy: -116.396 Base-Backbone interact. energy: -0.034 local terms energy: -129.405166 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -362.604200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.604200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.914133 (E_RNA) where: Base-Base interactions energy: -245.689 where: short stacking energy: -99.119 Base-Backbone interact. energy: -0.507 local terms energy: -116.717405 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -31.479 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: 331 Temperature: 1.100000 Total energy: -359.818670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.818670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.088161 (E_RNA) where: Base-Base interactions energy: -240.050 where: short stacking energy: -108.977 Base-Backbone interact. energy: -0.804 local terms energy: -119.233871 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -28.757 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: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -369.946966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.946966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.173464 (E_RNA) where: Base-Base interactions energy: -243.885 where: short stacking energy: -115.038 Base-Backbone interact. energy: -0.291 local terms energy: -125.997432 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -334.210096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.210096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.392986 (E_RNA) where: Base-Base interactions energy: -229.123 where: short stacking energy: -98.441 Base-Backbone interact. energy: 0.800 local terms energy: -106.070256 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -3.671 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -344.177875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.177875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.625909 (E_RNA) where: Base-Base interactions energy: -234.912 where: short stacking energy: -106.301 Base-Backbone interact. energy: -0.019 local terms energy: -109.695285 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -32.129 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: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -331.809769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.809769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.044160 (E_RNA) where: Base-Base interactions energy: -227.165 where: short stacking energy: -100.151 Base-Backbone interact. energy: 1.841 local terms energy: -106.719971 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -317.083673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.083673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.419967 (E_RNA) where: Base-Base interactions energy: -223.746 where: short stacking energy: -103.572 Base-Backbone interact. energy: -0.024 local terms energy: -93.649627 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -388.867001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.867001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.480327 (E_RNA) where: Base-Base interactions energy: -258.579 where: short stacking energy: -125.894 Base-Backbone interact. energy: -0.013 local terms energy: -130.888773 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -37.906 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: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -382.656245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.656245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.761359 (E_RNA) where: Base-Base interactions energy: -268.609 where: short stacking energy: -114.760 Base-Backbone interact. energy: -0.068 local terms energy: -114.084643 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -33.028 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: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -373.007199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.007199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.332308 (E_RNA) where: Base-Base interactions energy: -255.846 where: short stacking energy: -117.678 Base-Backbone interact. energy: 0.990 local terms energy: -118.476450 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -35.243 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: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -371.205255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.205255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.289401 (E_RNA) where: Base-Base interactions energy: -248.645 where: short stacking energy: -110.635 Base-Backbone interact. energy: -0.010 local terms energy: -122.634269 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -33.784 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: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -367.757686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.757686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.180286 (E_RNA) where: Base-Base interactions energy: -242.735 where: short stacking energy: -108.100 Base-Backbone interact. energy: -0.157 local terms energy: -125.288367 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -349.319077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.319077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.488265 (E_RNA) where: Base-Base interactions energy: -240.794 where: short stacking energy: -104.100 Base-Backbone interact. energy: -0.015 local terms energy: -108.679812 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -355.455574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.455574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.010198 (E_RNA) where: Base-Base interactions energy: -240.798 where: short stacking energy: -109.992 Base-Backbone interact. energy: -0.071 local terms energy: -115.141352 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -344.413887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.413887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.828732 (E_RNA) where: Base-Base interactions energy: -238.321 where: short stacking energy: -104.665 Base-Backbone interact. energy: -0.238 local terms energy: -106.269018 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -30.318 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: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -337.438646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.438646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.234041 (E_RNA) where: Base-Base interactions energy: -237.235 where: short stacking energy: -104.152 Base-Backbone interact. energy: -0.267 local terms energy: -100.731499 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -29.770 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: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -289.737859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.737859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.523378 (E_RNA) where: Base-Base interactions energy: -192.531 where: short stacking energy: -75.889 Base-Backbone interact. energy: -0.113 local terms energy: -97.878985 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -22.748 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: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -388.878313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.878313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.944994 (E_RNA) where: Base-Base interactions energy: -261.637 where: short stacking energy: -118.646 Base-Backbone interact. energy: -0.048 local terms energy: -127.260468 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -35.960 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: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -389.214587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.214587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.251847 (E_RNA) where: Base-Base interactions energy: -266.114 where: short stacking energy: -117.229 Base-Backbone interact. energy: -0.051 local terms energy: -123.087032 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -384.479237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.479237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.599342 (E_RNA) where: Base-Base interactions energy: -259.734 where: short stacking energy: -108.383 Base-Backbone interact. energy: -0.344 local terms energy: -124.521064 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -370.990131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.990131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.073429 (E_RNA) where: Base-Base interactions energy: -249.411 where: short stacking energy: -116.120 Base-Backbone interact. energy: -0.298 local terms energy: -121.364328 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -369.966819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.966819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.154701 (E_RNA) where: Base-Base interactions energy: -259.417 where: short stacking energy: -109.779 Base-Backbone interact. energy: -0.252 local terms energy: -110.485942 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -348.341114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.341114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.411304 (E_RNA) where: Base-Base interactions energy: -243.701 where: short stacking energy: -100.811 Base-Backbone interact. energy: -0.074 local terms energy: -104.636991 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -333.689281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.689281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.789100 (E_RNA) where: Base-Base interactions energy: -239.546 where: short stacking energy: -96.653 Base-Backbone interact. energy: -0.167 local terms energy: -94.076291 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -27.458 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: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -339.551659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.551659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.096710 (E_RNA) where: Base-Base interactions energy: -233.446 where: short stacking energy: -100.337 Base-Backbone interact. energy: -0.123 local terms energy: -106.527564 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -322.234207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.234207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.409182 (E_RNA) where: Base-Base interactions energy: -216.918 where: short stacking energy: -91.505 Base-Backbone interact. energy: -0.133 local terms energy: -105.357739 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -31.236 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: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -320.406213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.406213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.745579 (E_RNA) where: Base-Base interactions energy: -222.907 where: short stacking energy: -103.386 Base-Backbone interact. energy: -0.073 local terms energy: -97.766312 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -399.699398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.699398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.722745 (E_RNA) where: Base-Base interactions energy: -274.170 where: short stacking energy: -121.560 Base-Backbone interact. energy: -0.216 local terms energy: -125.336653 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -381.848645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.848645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.939774 (E_RNA) where: Base-Base interactions energy: -264.736 where: short stacking energy: -117.198 Base-Backbone interact. energy: -0.589 local terms energy: -116.615058 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -380.833244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.833244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.993104 (E_RNA) where: Base-Base interactions energy: -265.140 where: short stacking energy: -117.668 Base-Backbone interact. energy: -0.302 local terms energy: -115.551096 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -33.742 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: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -369.824688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.824688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.955944 (E_RNA) where: Base-Base interactions energy: -253.024 where: short stacking energy: -115.168 Base-Backbone interact. energy: -0.039 local terms energy: -116.893122 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -371.171986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.171986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.357522 (E_RNA) where: Base-Base interactions energy: -254.411 where: short stacking energy: -115.048 Base-Backbone interact. energy: 1.949 local terms energy: -118.895178 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -357.609820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.609820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.100907 (E_RNA) where: Base-Base interactions energy: -234.215 where: short stacking energy: -101.992 Base-Backbone interact. energy: -0.174 local terms energy: -123.711974 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -31.511 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: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -347.660766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.660766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.933140 (E_RNA) where: Base-Base interactions energy: -237.252 where: short stacking energy: -103.372 Base-Backbone interact. energy: 0.115 local terms energy: -110.795309 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -32.409 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: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -337.143920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.143920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.588400 (E_RNA) where: Base-Base interactions energy: -233.134 where: short stacking energy: -105.468 Base-Backbone interact. energy: -0.667 local terms energy: -103.787021 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -30.290 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: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -335.394903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.394903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.801342 (E_RNA) where: Base-Base interactions energy: -225.863 where: short stacking energy: -94.176 Base-Backbone interact. energy: -0.032 local terms energy: -109.905774 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -32.033 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: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -309.123695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.123695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.627537 (E_RNA) where: Base-Base interactions energy: -216.172 where: short stacking energy: -93.302 Base-Backbone interact. energy: -0.783 local terms energy: -92.673006 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -25.445 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: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -393.627723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.627723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.718867 (E_RNA) where: Base-Base interactions energy: -270.284 where: short stacking energy: -108.690 Base-Backbone interact. energy: -0.554 local terms energy: -122.881303 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -383.811162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.811162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.100008 (E_RNA) where: Base-Base interactions energy: -254.749 where: short stacking energy: -123.072 Base-Backbone interact. energy: -0.285 local terms energy: -129.066095 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -39.639 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: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -378.924693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.924693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.169693 (E_RNA) where: Base-Base interactions energy: -259.405 where: short stacking energy: -112.289 Base-Backbone interact. energy: -0.486 local terms energy: -119.278796 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -36.993 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: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -361.946608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.946608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.322308 (E_RNA) where: Base-Base interactions energy: -245.023 where: short stacking energy: -106.385 Base-Backbone interact. energy: -0.007 local terms energy: -117.292307 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -34.840 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: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -361.626898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.626898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.810748 (E_RNA) where: Base-Base interactions energy: -245.842 where: short stacking energy: -111.415 Base-Backbone interact. energy: -0.118 local terms energy: -115.850794 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -354.308209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.308209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.379097 (E_RNA) where: Base-Base interactions energy: -252.071 where: short stacking energy: -110.922 Base-Backbone interact. energy: -0.034 local terms energy: -102.274190 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -345.985289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.985289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.633670 (E_RNA) where: Base-Base interactions energy: -238.688 where: short stacking energy: -105.127 Base-Backbone interact. energy: -0.004 local terms energy: -107.942199 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -31.354 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: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -338.169337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.169337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.631607 (E_RNA) where: Base-Base interactions energy: -233.686 where: short stacking energy: -103.265 Base-Backbone interact. energy: -0.243 local terms energy: -104.702692 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -29.144 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: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -335.370523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.370523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.037916 (E_RNA) where: Base-Base interactions energy: -231.582 where: short stacking energy: -97.377 Base-Backbone interact. energy: -0.206 local terms energy: -104.250295 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -32.410 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: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -320.487857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.487857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.633325 (E_RNA) where: Base-Base interactions energy: -217.993 where: short stacking energy: -90.361 Base-Backbone interact. energy: -0.042 local terms energy: -102.597546 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -401.665380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.665380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.767856 (E_RNA) where: Base-Base interactions energy: -268.637 where: short stacking energy: -121.269 Base-Backbone interact. energy: -0.027 local terms energy: -133.104007 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -382.559347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.559347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.900664 (E_RNA) where: Base-Base interactions energy: -260.705 where: short stacking energy: -116.696 Base-Backbone interact. energy: -0.143 local terms energy: -122.052625 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -375.827259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.827259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.058882 (E_RNA) where: Base-Base interactions energy: -259.824 where: short stacking energy: -115.245 Base-Backbone interact. energy: -0.294 local terms energy: -115.940821 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -31.148 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: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -369.105563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.105563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.194100 (E_RNA) where: Base-Base interactions energy: -258.862 where: short stacking energy: -114.269 Base-Backbone interact. energy: -0.028 local terms energy: -110.303560 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -33.774 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: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -363.990696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.990696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.071692 (E_RNA) where: Base-Base interactions energy: -245.397 where: short stacking energy: -112.367 Base-Backbone interact. energy: -0.005 local terms energy: -118.669399 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -350.020604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.020604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.254986 (E_RNA) where: Base-Base interactions energy: -241.795 where: short stacking energy: -106.607 Base-Backbone interact. energy: 0.160 local terms energy: -108.620371 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -30.489 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: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -344.763384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.763384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.038144 (E_RNA) where: Base-Base interactions energy: -235.013 where: short stacking energy: -99.258 Base-Backbone interact. energy: -1.373 local terms energy: -108.652408 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -353.122851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.122851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.275035 (E_RNA) where: Base-Base interactions energy: -244.062 where: short stacking energy: -107.632 Base-Backbone interact. energy: -0.057 local terms energy: -109.155247 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -29.305 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: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -341.977985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.977985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.224524 (E_RNA) where: Base-Base interactions energy: -244.053 where: short stacking energy: -100.176 Base-Backbone interact. energy: -0.063 local terms energy: -98.108011 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -26.860 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: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -326.602624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.602624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.650290 (E_RNA) where: Base-Base interactions energy: -227.245 where: short stacking energy: -101.630 Base-Backbone interact. energy: 0.099 local terms energy: -99.503741 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -390.023545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.023545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.484784 (E_RNA) where: Base-Base interactions energy: -261.513 where: short stacking energy: -121.732 Base-Backbone interact. energy: -0.017 local terms energy: -128.955674 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -35.846 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: 337 Temperature: 0.950000 Total energy: -385.672208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.672208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.818305 (E_RNA) where: Base-Base interactions energy: -260.096 where: short stacking energy: -119.006 Base-Backbone interact. energy: -0.095 local terms energy: -125.627956 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -377.021207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.021207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.159527 (E_RNA) where: Base-Base interactions energy: -250.641 where: short stacking energy: -114.182 Base-Backbone interact. energy: 0.118 local terms energy: -126.636459 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -31.999 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: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -366.108512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.108512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.493611 (E_RNA) where: Base-Base interactions energy: -251.259 where: short stacking energy: -115.334 Base-Backbone interact. energy: -0.096 local terms energy: -115.138891 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -32.878 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: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -351.976826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.976826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.009229 (E_RNA) where: Base-Base interactions energy: -237.414 where: short stacking energy: -97.760 Base-Backbone interact. energy: -1.218 local terms energy: -113.376481 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -32.029 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: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -363.340558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.340558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.510070 (E_RNA) where: Base-Base interactions energy: -259.288 where: short stacking energy: -112.856 Base-Backbone interact. energy: -0.286 local terms energy: -103.936183 where: bonds (distance) C4'-P energy: -11.549 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -35.257 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: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -343.683969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.683969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.924493 (E_RNA) where: Base-Base interactions energy: -227.813 where: short stacking energy: -95.942 Base-Backbone interact. energy: -0.335 local terms energy: -115.775858 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -338.855224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.855224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.230326 (E_RNA) where: Base-Base interactions energy: -225.532 where: short stacking energy: -99.610 Base-Backbone interact. energy: -0.165 local terms energy: -113.533118 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -326.636008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.636008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.147370 (E_RNA) where: Base-Base interactions energy: -210.365 where: short stacking energy: -95.111 Base-Backbone interact. energy: -0.225 local terms energy: -116.557311 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -35.599 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: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -325.030923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.030923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.328109 (E_RNA) where: Base-Base interactions energy: -222.596 where: short stacking energy: -87.218 Base-Backbone interact. energy: -0.413 local terms energy: -102.318820 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -29.175 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: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -395.411609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.411609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.635740 (E_RNA) where: Base-Base interactions energy: -267.075 where: short stacking energy: -125.758 Base-Backbone interact. energy: -0.014 local terms energy: -128.547053 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -392.689242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.689242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.852753 (E_RNA) where: Base-Base interactions energy: -270.327 where: short stacking energy: -124.643 Base-Backbone interact. energy: 0.770 local terms energy: -123.296314 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -373.631533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.631533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.115542 (E_RNA) where: Base-Base interactions energy: -257.987 where: short stacking energy: -113.513 Base-Backbone interact. energy: -0.015 local terms energy: -116.112855 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -33.724 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: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -375.447555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.447555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.742599 (E_RNA) where: Base-Base interactions energy: -253.257 where: short stacking energy: -111.958 Base-Backbone interact. energy: -0.311 local terms energy: -122.174976 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -36.095 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: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -362.521462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.521462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.702728 (E_RNA) where: Base-Base interactions energy: -243.213 where: short stacking energy: -110.566 Base-Backbone interact. energy: -0.030 local terms energy: -119.459281 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -35.254 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: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -354.501759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.501759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.575684 (E_RNA) where: Base-Base interactions energy: -243.975 where: short stacking energy: -113.639 Base-Backbone interact. energy: 1.069 local terms energy: -111.669118 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -357.125792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.125792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.574228 (E_RNA) where: Base-Base interactions energy: -240.503 where: short stacking energy: -100.319 Base-Backbone interact. energy: -0.550 local terms energy: -116.520588 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -35.285 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: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -338.217794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.217794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.840575 (E_RNA) where: Base-Base interactions energy: -232.446 where: short stacking energy: -108.526 Base-Backbone interact. energy: -0.138 local terms energy: -106.256317 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -35.235 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: 338 Temperature: 1.300000 Total energy: -328.004406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.004406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.443737 (E_RNA) where: Base-Base interactions energy: -225.946 where: short stacking energy: -94.756 Base-Backbone interact. energy: -0.147 local terms energy: -102.350328 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -31.286 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: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -304.135136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.135136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.367231 (E_RNA) where: Base-Base interactions energy: -213.957 where: short stacking energy: -86.729 Base-Backbone interact. energy: -0.142 local terms energy: -90.267837 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -396.720869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.720869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.805043 (E_RNA) where: Base-Base interactions energy: -264.338 where: short stacking energy: -120.887 Base-Backbone interact. energy: -0.647 local terms energy: -131.820693 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -391.629067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.629067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.827438 (E_RNA) where: Base-Base interactions energy: -271.591 where: short stacking energy: -120.031 Base-Backbone interact. energy: -0.003 local terms energy: -120.233133 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -385.593751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.593751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.768596 (E_RNA) where: Base-Base interactions energy: -265.305 where: short stacking energy: -115.840 Base-Backbone interact. energy: 0.812 local terms energy: -121.275785 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -33.613 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: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -364.618217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.618217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.069078 (E_RNA) where: Base-Base interactions energy: -249.349 where: short stacking energy: -114.908 Base-Backbone interact. energy: -0.237 local terms energy: -115.482586 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -33.477 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: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -360.323784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.323784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.461591 (E_RNA) where: Base-Base interactions energy: -243.894 where: short stacking energy: -103.099 Base-Backbone interact. energy: -0.028 local terms energy: -116.540266 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -34.223 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: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -346.958922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.958922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.121787 (E_RNA) where: Base-Base interactions energy: -240.235 where: short stacking energy: -97.283 Base-Backbone interact. energy: -0.790 local terms energy: -106.096064 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -30.761 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: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -354.782891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.782891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.999124 (E_RNA) where: Base-Base interactions energy: -247.790 where: short stacking energy: -108.569 Base-Backbone interact. energy: -0.096 local terms energy: -107.113249 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -28.896 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: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -349.652665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.652665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.808619 (E_RNA) where: Base-Base interactions energy: -235.313 where: short stacking energy: -101.800 Base-Backbone interact. energy: 1.147 local terms energy: -115.642206 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -338.128897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.128897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.477245 (E_RNA) where: Base-Base interactions energy: -228.330 where: short stacking energy: -105.700 Base-Backbone interact. energy: -0.244 local terms energy: -109.903019 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -319.967703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.967703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.152238 (E_RNA) where: Base-Base interactions energy: -230.520 where: short stacking energy: -101.066 Base-Backbone interact. energy: -0.257 local terms energy: -89.374417 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -11.581 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -3.945 tors. eta vs tors. theta energy: -29.656 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: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -392.165853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.165853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.246884 (E_RNA) where: Base-Base interactions energy: -269.968 where: short stacking energy: -115.934 Base-Backbone interact. energy: -0.857 local terms energy: -121.421789 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -35.200 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: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -380.447429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.447429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.650530 (E_RNA) where: Base-Base interactions energy: -258.290 where: short stacking energy: -119.490 Base-Backbone interact. energy: -0.430 local terms energy: -121.930903 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -370.863172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.863172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.057946 (E_RNA) where: Base-Base interactions energy: -251.438 where: short stacking energy: -112.157 Base-Backbone interact. energy: -0.016 local terms energy: -119.604336 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -360.493016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.493016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.753036 (E_RNA) where: Base-Base interactions energy: -242.257 where: short stacking energy: -113.173 Base-Backbone interact. energy: -0.413 local terms energy: -118.082685 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -38.244 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: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -355.495018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.495018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.595773 (E_RNA) where: Base-Base interactions energy: -245.904 where: short stacking energy: -101.476 Base-Backbone interact. energy: -0.063 local terms energy: -109.628702 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -353.249276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.249276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.587360 (E_RNA) where: Base-Base interactions energy: -232.188 where: short stacking energy: -100.909 Base-Backbone interact. energy: 0.229 local terms energy: -121.628331 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -30.756 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: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -360.366065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.366065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.488755 (E_RNA) where: Base-Base interactions energy: -246.919 where: short stacking energy: -106.348 Base-Backbone interact. energy: -0.246 local terms energy: -113.323309 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -333.268583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.268583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.746156 (E_RNA) where: Base-Base interactions energy: -233.513 where: short stacking energy: -104.926 Base-Backbone interact. energy: -0.128 local terms energy: -100.105587 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -27.794 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: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -334.379561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.379561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.634330 (E_RNA) where: Base-Base interactions energy: -226.024 where: short stacking energy: -99.547 Base-Backbone interact. energy: -0.110 local terms energy: -108.500963 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -33.379 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: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -311.637277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.637277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.980167 (E_RNA) where: Base-Base interactions energy: -221.339 where: short stacking energy: -97.031 Base-Backbone interact. energy: -0.141 local terms energy: -90.500068 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -29.340 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: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -390.094911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.094911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.191611 (E_RNA) where: Base-Base interactions energy: -266.047 where: short stacking energy: -116.027 Base-Backbone interact. energy: -0.037 local terms energy: -124.108299 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -387.193804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.193804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.329823 (E_RNA) where: Base-Base interactions energy: -258.950 where: short stacking energy: -115.465 Base-Backbone interact. energy: -0.029 local terms energy: -128.350822 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -383.656309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.656309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.726254 (E_RNA) where: Base-Base interactions energy: -262.242 where: short stacking energy: -113.900 Base-Backbone interact. energy: -0.031 local terms energy: -121.454171 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -362.849858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.849858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.972638 (E_RNA) where: Base-Base interactions energy: -256.831 where: short stacking energy: -111.519 Base-Backbone interact. energy: -0.213 local terms energy: -105.928105 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -364.198442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.198442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.697939 (E_RNA) where: Base-Base interactions energy: -254.890 where: short stacking energy: -111.750 Base-Backbone interact. energy: -0.217 local terms energy: -109.590400 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -34.832 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: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -356.811927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.811927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.984547 (E_RNA) where: Base-Base interactions energy: -245.322 where: short stacking energy: -112.200 Base-Backbone interact. energy: -0.000 local terms energy: -111.662341 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -352.909595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.909595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.243473 (E_RNA) where: Base-Base interactions energy: -249.827 where: short stacking energy: -104.195 Base-Backbone interact. energy: 0.310 local terms energy: -104.726135 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -26.480 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: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -347.475531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.475531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.712010 (E_RNA) where: Base-Base interactions energy: -234.054 where: short stacking energy: -102.933 Base-Backbone interact. energy: -0.003 local terms energy: -113.654643 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -33.329 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: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -343.757044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.757044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.208097 (E_RNA) where: Base-Base interactions energy: -233.817 where: short stacking energy: -107.406 Base-Backbone interact. energy: -0.656 local terms energy: -109.735083 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -332.042010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.042010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.120372 (E_RNA) where: Base-Base interactions energy: -222.978 where: short stacking energy: -99.234 Base-Backbone interact. energy: -0.018 local terms energy: -109.124309 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -386.452929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.452929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.745146 (E_RNA) where: Base-Base interactions energy: -257.422 where: short stacking energy: -116.503 Base-Backbone interact. energy: -0.152 local terms energy: -129.171419 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -34.934 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: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -392.636163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.636163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.722081 (E_RNA) where: Base-Base interactions energy: -260.814 where: short stacking energy: -119.003 Base-Backbone interact. energy: -0.012 local terms energy: -131.896133 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -371.852754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.852754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.142283 (E_RNA) where: Base-Base interactions energy: -257.426 where: short stacking energy: -114.624 Base-Backbone interact. energy: -0.012 local terms energy: -114.704495 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -30.481 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -368.294437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.294437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.671861 (E_RNA) where: Base-Base interactions energy: -247.844 where: short stacking energy: -108.355 Base-Backbone interact. energy: -0.031 local terms energy: -120.797559 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -361.679422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.679422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.756379 (E_RNA) where: Base-Base interactions energy: -248.626 where: short stacking energy: -115.039 Base-Backbone interact. energy: -0.275 local terms energy: -112.855399 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -29.325 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: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -367.222378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.222378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.341482 (E_RNA) where: Base-Base interactions energy: -251.333 where: short stacking energy: -111.412 Base-Backbone interact. energy: 0.204 local terms energy: -116.212694 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -362.067113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.067113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.192532 (E_RNA) where: Base-Base interactions energy: -253.097 where: short stacking energy: -112.695 Base-Backbone interact. energy: -0.007 local terms energy: -109.088621 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -339.554346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.554346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.527204 (E_RNA) where: Base-Base interactions energy: -235.046 where: short stacking energy: -102.054 Base-Backbone interact. energy: -0.098 local terms energy: -105.382947 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -31.789 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: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -338.143038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.143038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.436430 (E_RNA) where: Base-Base interactions energy: -252.809 where: short stacking energy: -106.056 Base-Backbone interact. energy: 7.621 local terms energy: -93.248102 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -332.175365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.175365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.690667 (E_RNA) where: Base-Base interactions energy: -225.835 where: short stacking energy: -102.281 Base-Backbone interact. energy: -0.334 local terms energy: -106.520936 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -28.299 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: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -393.224486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.224486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.240262 (E_RNA) where: Base-Base interactions energy: -274.292 where: short stacking energy: -126.891 Base-Backbone interact. energy: -0.426 local terms energy: -118.521695 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -376.838607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.838607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.919799 (E_RNA) where: Base-Base interactions energy: -255.836 where: short stacking energy: -103.967 Base-Backbone interact. energy: -0.684 local terms energy: -120.399895 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -381.496647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.496647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.662384 (E_RNA) where: Base-Base interactions energy: -254.254 where: short stacking energy: -120.588 Base-Backbone interact. energy: -0.627 local terms energy: -126.781591 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -35.835 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: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -365.314948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.314948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.610445 (E_RNA) where: Base-Base interactions energy: -250.928 where: short stacking energy: -110.758 Base-Backbone interact. energy: -0.162 local terms energy: -114.521174 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -36.786 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: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -357.163623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.163623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.387420 (E_RNA) where: Base-Base interactions energy: -237.971 where: short stacking energy: -108.162 Base-Backbone interact. energy: -0.071 local terms energy: -119.345666 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -32.721 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: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -358.616566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.616566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.733352 (E_RNA) where: Base-Base interactions energy: -247.950 where: short stacking energy: -112.212 Base-Backbone interact. energy: -0.056 local terms energy: -110.727312 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -33.399 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: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -348.757337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.757337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.082776 (E_RNA) where: Base-Base interactions energy: -230.917 where: short stacking energy: -93.550 Base-Backbone interact. energy: -0.783 local terms energy: -117.383071 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -32.793 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: 343 Temperature: 1.250000 Total energy: -341.930593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.930593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.104107 (E_RNA) where: Base-Base interactions energy: -240.119 where: short stacking energy: -112.568 Base-Backbone interact. energy: -0.186 local terms energy: -101.799704 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -328.994894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.994894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.733343 (E_RNA) where: Base-Base interactions energy: -226.189 where: short stacking energy: -99.114 Base-Backbone interact. energy: 2.478 local terms energy: -106.021807 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -32.971 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: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -332.026137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.026137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.439362 (E_RNA) where: Base-Base interactions energy: -231.114 where: short stacking energy: -95.526 Base-Backbone interact. energy: 1.236 local terms energy: -102.561680 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -391.616248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.616248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.711618 (E_RNA) where: Base-Base interactions energy: -265.744 where: short stacking energy: -117.656 Base-Backbone interact. energy: -0.215 local terms energy: -125.752528 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -387.208234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.208234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.526240 (E_RNA) where: Base-Base interactions energy: -266.724 where: short stacking energy: -110.847 Base-Backbone interact. energy: 0.784 local terms energy: -121.586010 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -381.015654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.015654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.439675 (E_RNA) where: Base-Base interactions energy: -260.139 where: short stacking energy: -118.174 Base-Backbone interact. energy: -0.015 local terms energy: -121.285746 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -368.950226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.950226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.022946 (E_RNA) where: Base-Base interactions energy: -250.638 where: short stacking energy: -107.478 Base-Backbone interact. energy: -0.148 local terms energy: -118.236145 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -375.376840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.376840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.732484 (E_RNA) where: Base-Base interactions energy: -257.548 where: short stacking energy: -121.742 Base-Backbone interact. energy: -0.481 local terms energy: -117.703083 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -34.740 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: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -361.579269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.579269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.720186 (E_RNA) where: Base-Base interactions energy: -250.264 where: short stacking energy: -110.626 Base-Backbone interact. energy: 0.189 local terms energy: -111.644862 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -32.002 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: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -359.974868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.974868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.103600 (E_RNA) where: Base-Base interactions energy: -255.538 where: short stacking energy: -108.653 Base-Backbone interact. energy: -0.829 local terms energy: -103.737481 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -343.941904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.941904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.250112 (E_RNA) where: Base-Base interactions energy: -226.859 where: short stacking energy: -98.838 Base-Backbone interact. energy: -0.809 local terms energy: -116.582186 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -332.307550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.307550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.715210 (E_RNA) where: Base-Base interactions energy: -225.392 where: short stacking energy: -95.744 Base-Backbone interact. energy: -0.058 local terms energy: -107.265233 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -318.961136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.961136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.225492 (E_RNA) where: Base-Base interactions energy: -226.068 where: short stacking energy: -106.207 Base-Backbone interact. energy: 2.082 local terms energy: -96.238967 where: bonds (distance) C4'-P energy: -7.578 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -32.518 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: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -403.501426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.501426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.790552 (E_RNA) where: Base-Base interactions energy: -268.514 where: short stacking energy: -120.622 Base-Backbone interact. energy: -0.148 local terms energy: -135.129297 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -385.269440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.269440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.612569 (E_RNA) where: Base-Base interactions energy: -256.823 where: short stacking energy: -117.054 Base-Backbone interact. energy: -0.299 local terms energy: -128.490820 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -382.749322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.749322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.896568 (E_RNA) where: Base-Base interactions energy: -267.088 where: short stacking energy: -117.166 Base-Backbone interact. energy: -0.207 local terms energy: -115.601728 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -35.333 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: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -371.567863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.567863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.621370 (E_RNA) where: Base-Base interactions energy: -246.319 where: short stacking energy: -108.734 Base-Backbone interact. energy: -0.412 local terms energy: -124.889626 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -364.929803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.929803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.464501 (E_RNA) where: Base-Base interactions energy: -241.751 where: short stacking energy: -110.483 Base-Backbone interact. energy: -0.697 local terms energy: -123.017183 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -364.343547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.343547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.509826 (E_RNA) where: Base-Base interactions energy: -246.593 where: short stacking energy: -119.751 Base-Backbone interact. energy: -0.610 local terms energy: -117.306145 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -345.745193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.745193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.846129 (E_RNA) where: Base-Base interactions energy: -239.735 where: short stacking energy: -97.055 Base-Backbone interact. energy: -0.185 local terms energy: -105.925859 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -344.910571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.910571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.426940 (E_RNA) where: Base-Base interactions energy: -229.857 where: short stacking energy: -107.535 Base-Backbone interact. energy: -0.136 local terms energy: -115.434369 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -28.964 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: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -341.593302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.593302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.264351 (E_RNA) where: Base-Base interactions energy: -231.900 where: short stacking energy: -103.032 Base-Backbone interact. energy: -0.609 local terms energy: -109.755029 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -33.907 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: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -317.943341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.943341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.515929 (E_RNA) where: Base-Base interactions energy: -214.822 where: short stacking energy: -89.973 Base-Backbone interact. energy: 1.724 local terms energy: -105.418223 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -31.088 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: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -394.525941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.525941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.593880 (E_RNA) where: Base-Base interactions energy: -271.853 where: short stacking energy: -124.604 Base-Backbone interact. energy: -0.688 local terms energy: -122.053174 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -389.593414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.593414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.664781 (E_RNA) where: Base-Base interactions energy: -259.353 where: short stacking energy: -118.147 Base-Backbone interact. energy: -0.091 local terms energy: -130.219983 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -371.027490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.027490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.092942 (E_RNA) where: Base-Base interactions energy: -255.748 where: short stacking energy: -113.429 Base-Backbone interact. energy: -3.685 local terms energy: -111.660087 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -31.500 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: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -370.086854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.086854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.246339 (E_RNA) where: Base-Base interactions energy: -250.331 where: short stacking energy: -120.411 Base-Backbone interact. energy: -0.001 local terms energy: -119.914580 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -34.974 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: 346 Temperature: 1.100000 Total energy: -365.446089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.446089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.747243 (E_RNA) where: Base-Base interactions energy: -245.389 where: short stacking energy: -108.858 Base-Backbone interact. energy: -0.006 local terms energy: -120.351422 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -347.482131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.482131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.802185 (E_RNA) where: Base-Base interactions energy: -232.744 where: short stacking energy: -101.837 Base-Backbone interact. energy: -0.378 local terms energy: -114.680518 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -339.025809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.025809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.191531 (E_RNA) where: Base-Base interactions energy: -233.518 where: short stacking energy: -106.778 Base-Backbone interact. energy: -0.038 local terms energy: -105.636184 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -31.269 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: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -341.317292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.317292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.613794 (E_RNA) where: Base-Base interactions energy: -230.242 where: short stacking energy: -102.184 Base-Backbone interact. energy: -0.016 local terms energy: -111.355832 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -334.740975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.740975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.932198 (E_RNA) where: Base-Base interactions energy: -229.670 where: short stacking energy: -95.404 Base-Backbone interact. energy: -0.034 local terms energy: -105.228522 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -29.717 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: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -313.970970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.970970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.220164 (E_RNA) where: Base-Base interactions energy: -215.140 where: short stacking energy: -87.520 Base-Backbone interact. energy: -0.259 local terms energy: -98.821655 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -402.081424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.081424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.465874 (E_RNA) where: Base-Base interactions energy: -272.353 where: short stacking energy: -125.514 Base-Backbone interact. energy: -0.291 local terms energy: -129.821186 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -37.402 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: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -379.802990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.802990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.932308 (E_RNA) where: Base-Base interactions energy: -250.213 where: short stacking energy: -114.170 Base-Backbone interact. energy: -0.300 local terms energy: -129.418662 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -385.819399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.819399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.931454 (E_RNA) where: Base-Base interactions energy: -260.835 where: short stacking energy: -123.817 Base-Backbone interact. energy: -2.020 local terms energy: -123.076712 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -35.712 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: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -371.133619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.133619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.283187 (E_RNA) where: Base-Base interactions energy: -248.418 where: short stacking energy: -108.520 Base-Backbone interact. energy: -0.786 local terms energy: -122.078507 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -36.534 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: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -362.013209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.013209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.333482 (E_RNA) where: Base-Base interactions energy: -253.855 where: short stacking energy: -109.682 Base-Backbone interact. energy: -0.011 local terms energy: -108.467701 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -32.126 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: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -368.561448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.561448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.608385 (E_RNA) where: Base-Base interactions energy: -249.911 where: short stacking energy: -112.097 Base-Backbone interact. energy: -0.054 local terms energy: -118.643258 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -34.169 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: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -338.190112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.190112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.417931 (E_RNA) where: Base-Base interactions energy: -226.049 where: short stacking energy: -99.284 Base-Backbone interact. energy: -0.050 local terms energy: -112.318757 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -351.829991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.829991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.954029 (E_RNA) where: Base-Base interactions energy: -236.107 where: short stacking energy: -107.117 Base-Backbone interact. energy: -0.493 local terms energy: -115.354482 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -339.499061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.499061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.678905 (E_RNA) where: Base-Base interactions energy: -227.870 where: short stacking energy: -100.704 Base-Backbone interact. energy: -0.624 local terms energy: -111.184194 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -31.283 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: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -341.661797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.661797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.145183 (E_RNA) where: Base-Base interactions energy: -236.537 where: short stacking energy: -103.561 Base-Backbone interact. energy: -0.115 local terms energy: -105.493495 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -28.927 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: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -397.357643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.357643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.546217 (E_RNA) where: Base-Base interactions energy: -270.758 where: short stacking energy: -121.416 Base-Backbone interact. energy: -0.124 local terms energy: -126.664495 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -378.029053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.029053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.233703 (E_RNA) where: Base-Base interactions energy: -249.185 where: short stacking energy: -113.224 Base-Backbone interact. energy: -0.636 local terms energy: -128.412381 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -386.187634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.187634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.444709 (E_RNA) where: Base-Base interactions energy: -269.784 where: short stacking energy: -121.956 Base-Backbone interact. energy: -0.015 local terms energy: -116.645914 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -35.133 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: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -363.475777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.475777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.717409 (E_RNA) where: Base-Base interactions energy: -251.780 where: short stacking energy: -111.651 Base-Backbone interact. energy: -0.005 local terms energy: -111.933038 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -371.208173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.208173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.559205 (E_RNA) where: Base-Base interactions energy: -261.525 where: short stacking energy: -114.464 Base-Backbone interact. energy: -0.172 local terms energy: -109.861439 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -359.514985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.514985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.630768 (E_RNA) where: Base-Base interactions energy: -245.339 where: short stacking energy: -104.650 Base-Backbone interact. energy: -0.014 local terms energy: -114.277109 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -354.230558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.230558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.418861 (E_RNA) where: Base-Base interactions energy: -238.770 where: short stacking energy: -102.861 Base-Backbone interact. energy: -0.700 local terms energy: -114.949560 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -343.469008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.469008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.159708 (E_RNA) where: Base-Base interactions energy: -233.305 where: short stacking energy: -104.733 Base-Backbone interact. energy: -0.014 local terms energy: -110.840158 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -33.781 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: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -331.062354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.062354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.143897 (E_RNA) where: Base-Base interactions energy: -225.027 where: short stacking energy: -91.203 Base-Backbone interact. energy: -0.943 local terms energy: -105.174278 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -29.387 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -326.445821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.445821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.505559 (E_RNA) where: Base-Base interactions energy: -214.940 where: short stacking energy: -102.824 Base-Backbone interact. energy: -0.011 local terms energy: -112.554538 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -34.762 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: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -380.251049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.251049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.481947 (E_RNA) where: Base-Base interactions energy: -258.265 where: short stacking energy: -116.987 Base-Backbone interact. energy: -0.611 local terms energy: -121.605624 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -387.598369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.598369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.683099 (E_RNA) where: Base-Base interactions energy: -262.935 where: short stacking energy: -118.206 Base-Backbone interact. energy: -0.012 local terms energy: -124.736681 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -387.004724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.004724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.151199 (E_RNA) where: Base-Base interactions energy: -267.850 where: short stacking energy: -123.764 Base-Backbone interact. energy: -0.042 local terms energy: -119.258755 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -353.647276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.647276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.718715 (E_RNA) where: Base-Base interactions energy: -239.255 where: short stacking energy: -103.087 Base-Backbone interact. energy: -0.019 local terms energy: -114.444580 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -368.256835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.256835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.666506 (E_RNA) where: Base-Base interactions energy: -252.007 where: short stacking energy: -115.555 Base-Backbone interact. energy: -0.130 local terms energy: -116.529702 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -35.841 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: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -362.461969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.461969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.536560 (E_RNA) where: Base-Base interactions energy: -250.734 where: short stacking energy: -112.765 Base-Backbone interact. energy: -1.848 local terms energy: -109.954377 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -355.423942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.423942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.601892 (E_RNA) where: Base-Base interactions energy: -241.222 where: short stacking energy: -108.477 Base-Backbone interact. energy: -0.278 local terms energy: -114.101867 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -33.125 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: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -334.607701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.607701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.863118 (E_RNA) where: Base-Base interactions energy: -229.662 where: short stacking energy: -101.200 Base-Backbone interact. energy: -0.217 local terms energy: -104.983221 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -28.109 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: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -331.543324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.543324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.833828 (E_RNA) where: Base-Base interactions energy: -225.872 where: short stacking energy: -100.589 Base-Backbone interact. energy: -0.002 local terms energy: -105.959979 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -320.895553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.895553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.240326 (E_RNA) where: Base-Base interactions energy: -213.437 where: short stacking energy: -91.413 Base-Backbone interact. energy: 0.997 local terms energy: -108.800943 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -29.405 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: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -402.443951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.443951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.467088 (E_RNA) where: Base-Base interactions energy: -275.419 where: short stacking energy: -127.857 Base-Backbone interact. energy: -0.194 local terms energy: -126.853947 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -387.815261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.815261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.029824 (E_RNA) where: Base-Base interactions energy: -271.687 where: short stacking energy: -118.813 Base-Backbone interact. energy: -0.579 local terms energy: -115.764114 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -34.442 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: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -374.550377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.550377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.765516 (E_RNA) where: Base-Base interactions energy: -243.838 where: short stacking energy: -114.974 Base-Backbone interact. energy: -0.009 local terms energy: -130.918352 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -38.333 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: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -369.433587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.433587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.897548 (E_RNA) where: Base-Base interactions energy: -259.793 where: short stacking energy: -110.734 Base-Backbone interact. energy: -0.672 local terms energy: -109.432527 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -32.379 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: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -362.875089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.875089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.007613 (E_RNA) where: Base-Base interactions energy: -251.829 where: short stacking energy: -121.494 Base-Backbone interact. energy: -0.009 local terms energy: -111.169253 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -346.999554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.999554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.534555 (E_RNA) where: Base-Base interactions energy: -237.849 where: short stacking energy: -107.066 Base-Backbone interact. energy: -0.465 local terms energy: -109.220960 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -353.586522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.586522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.749789 (E_RNA) where: Base-Base interactions energy: -245.985 where: short stacking energy: -112.313 Base-Backbone interact. energy: -0.280 local terms energy: -107.484502 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -35.374 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: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -336.540847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.540847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.765053 (E_RNA) where: Base-Base interactions energy: -232.668 where: short stacking energy: -103.013 Base-Backbone interact. energy: -0.453 local terms energy: -103.644564 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -337.066748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.066748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.286566 (E_RNA) where: Base-Base interactions energy: -239.928 where: short stacking energy: -95.857 Base-Backbone interact. energy: 0.479 local terms energy: -97.838131 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -323.687460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.687460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.812103 (E_RNA) where: Base-Base interactions energy: -219.862 where: short stacking energy: -95.628 Base-Backbone interact. energy: -0.196 local terms energy: -103.754045 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -400.038082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.038082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.244489 (E_RNA) where: Base-Base interactions energy: -265.357 where: short stacking energy: -119.581 Base-Backbone interact. energy: -0.234 local terms energy: -134.653713 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -399.949103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.949103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.126520 (E_RNA) where: Base-Base interactions energy: -273.767 where: short stacking energy: -117.942 Base-Backbone interact. energy: -0.009 local terms energy: -126.351099 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -36.147 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: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -390.372453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.372453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.671465 (E_RNA) where: Base-Base interactions energy: -272.253 where: short stacking energy: -121.646 Base-Backbone interact. energy: -0.280 local terms energy: -118.138748 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -33.613 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: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -372.167116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.167116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.268307 (E_RNA) where: Base-Base interactions energy: -247.652 where: short stacking energy: -111.993 Base-Backbone interact. energy: -0.085 local terms energy: -124.531165 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -360.272922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.272922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.857549 (E_RNA) where: Base-Base interactions energy: -242.386 where: short stacking energy: -112.685 Base-Backbone interact. energy: -0.429 local terms energy: -118.042503 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -32.500 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: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -354.242764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.242764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.462210 (E_RNA) where: Base-Base interactions energy: -245.333 where: short stacking energy: -120.305 Base-Backbone interact. energy: -0.318 local terms energy: -108.811466 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -344.567794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.567794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.740023 (E_RNA) where: Base-Base interactions energy: -233.270 where: short stacking energy: -98.140 Base-Backbone interact. energy: -0.633 local terms energy: -110.837501 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -28.661 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: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -337.222619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.222619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.352634 (E_RNA) where: Base-Base interactions energy: -242.292 where: short stacking energy: -109.520 Base-Backbone interact. energy: -0.041 local terms energy: -95.019822 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -311.063927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.063927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.465185 (E_RNA) where: Base-Base interactions energy: -221.522 where: short stacking energy: -99.822 Base-Backbone interact. energy: -0.244 local terms energy: -89.698334 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -28.422 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: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -310.891640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.891640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.346703 (E_RNA) where: Base-Base interactions energy: -211.878 where: short stacking energy: -88.878 Base-Backbone interact. energy: -0.917 local terms energy: -98.551863 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -25.376 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: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -396.040974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.040974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.164314 (E_RNA) where: Base-Base interactions energy: -262.197 where: short stacking energy: -121.226 Base-Backbone interact. energy: -0.620 local terms energy: -133.346978 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -37.416 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: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -385.475196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.475196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.621169 (E_RNA) where: Base-Base interactions energy: -260.682 where: short stacking energy: -112.009 Base-Backbone interact. energy: -0.123 local terms energy: -124.816205 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -381.668448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.668448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.884239 (E_RNA) where: Base-Base interactions energy: -260.445 where: short stacking energy: -116.865 Base-Backbone interact. energy: -0.008 local terms energy: -121.431226 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -37.794 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: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -387.971398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.971398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.129280 (E_RNA) where: Base-Base interactions energy: -260.331 where: short stacking energy: -116.390 Base-Backbone interact. energy: -0.005 local terms energy: -127.793760 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -366.909591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.909591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.955352 (E_RNA) where: Base-Base interactions energy: -252.775 where: short stacking energy: -111.491 Base-Backbone interact. energy: -0.002 local terms energy: -114.178171 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -347.757324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.757324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.452385 (E_RNA) where: Base-Base interactions energy: -239.379 where: short stacking energy: -112.205 Base-Backbone interact. energy: -0.110 local terms energy: -108.963690 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -342.936706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.936706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.265808 (E_RNA) where: Base-Base interactions energy: -229.096 where: short stacking energy: -105.279 Base-Backbone interact. energy: -0.067 local terms energy: -114.102266 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -32.776 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: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -342.219479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.219479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.407264 (E_RNA) where: Base-Base interactions energy: -240.857 where: short stacking energy: -105.066 Base-Backbone interact. energy: 0.455 local terms energy: -102.004542 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -33.085 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: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -343.542725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.542725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.715911 (E_RNA) where: Base-Base interactions energy: -243.509 where: short stacking energy: -111.411 Base-Backbone interact. energy: -0.682 local terms energy: -99.524506 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -32.305 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: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -321.153605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.153605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.370677 (E_RNA) where: Base-Base interactions energy: -231.485 where: short stacking energy: -101.586 Base-Backbone interact. energy: -0.379 local terms energy: -89.506504 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -11.388 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -32.601 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: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -390.961194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.961194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.043133 (E_RNA) where: Base-Base interactions energy: -270.540 where: short stacking energy: -122.248 Base-Backbone interact. energy: -0.103 local terms energy: -120.400186 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -381.273436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.273436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.325133 (E_RNA) where: Base-Base interactions energy: -261.421 where: short stacking energy: -115.904 Base-Backbone interact. energy: 0.527 local terms energy: -120.430661 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -383.616874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.616874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.616874 (E_RNA) where: Base-Base interactions energy: -258.705 where: short stacking energy: -112.787 Base-Backbone interact. energy: -0.021 local terms energy: -124.890793 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -371.985889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.985889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.280422 (E_RNA) where: Base-Base interactions energy: -249.484 where: short stacking energy: -117.086 Base-Backbone interact. energy: -0.008 local terms energy: -122.788669 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -38.901 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: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -384.675013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.675013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.790952 (E_RNA) where: Base-Base interactions energy: -262.518 where: short stacking energy: -116.299 Base-Backbone interact. energy: -0.477 local terms energy: -121.795691 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -350.156409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.156409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.422785 (E_RNA) where: Base-Base interactions energy: -244.391 where: short stacking energy: -107.319 Base-Backbone interact. energy: 1.407 local terms energy: -107.438831 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -29.460 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -346.349653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.349653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.394101 (E_RNA) where: Base-Base interactions energy: -226.952 where: short stacking energy: -98.839 Base-Backbone interact. energy: -0.129 local terms energy: -119.313075 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -339.709133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.709133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.369935 (E_RNA) where: Base-Base interactions energy: -230.381 where: short stacking energy: -103.990 Base-Backbone interact. energy: -0.003 local terms energy: -109.985922 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -31.369 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: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -336.777242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.777242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.379349 (E_RNA) where: Base-Base interactions energy: -230.324 where: short stacking energy: -103.685 Base-Backbone interact. energy: -0.008 local terms energy: -107.047669 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -309.125823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.125823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.354023 (E_RNA) where: Base-Base interactions energy: -206.340 where: short stacking energy: -83.026 Base-Backbone interact. energy: -0.128 local terms energy: -102.885845 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -26.963 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: 354 Temperature: 0.900000 Total energy: -389.990016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.990016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.359074 (E_RNA) where: Base-Base interactions energy: -270.053 where: short stacking energy: -119.058 Base-Backbone interact. energy: -0.090 local terms energy: -120.216259 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -385.534999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.534999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.723596 (E_RNA) where: Base-Base interactions energy: -257.904 where: short stacking energy: -114.467 Base-Backbone interact. energy: -0.013 local terms energy: -127.806744 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -36.819 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: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -377.788492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.788492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.123702 (E_RNA) where: Base-Base interactions energy: -257.403 where: short stacking energy: -115.712 Base-Backbone interact. energy: -0.105 local terms energy: -120.616197 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -370.486370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.486370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.698928 (E_RNA) where: Base-Base interactions energy: -250.365 where: short stacking energy: -109.333 Base-Backbone interact. energy: 0.488 local terms energy: -120.821569 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -351.332737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.332737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.591069 (E_RNA) where: Base-Base interactions energy: -243.750 where: short stacking energy: -107.770 Base-Backbone interact. energy: 0.825 local terms energy: -108.665877 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -358.775632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.775632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.392901 (E_RNA) where: Base-Base interactions energy: -239.421 where: short stacking energy: -102.979 Base-Backbone interact. energy: -0.120 local terms energy: -119.851756 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -32.939 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: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -346.520048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.520048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.584834 (E_RNA) where: Base-Base interactions energy: -239.581 where: short stacking energy: -106.007 Base-Backbone interact. energy: -0.159 local terms energy: -106.844562 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -33.386 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: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -343.955420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.955420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.263277 (E_RNA) where: Base-Base interactions energy: -233.456 where: short stacking energy: -100.957 Base-Backbone interact. energy: -0.013 local terms energy: -110.794307 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -332.692617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.692617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.919875 (E_RNA) where: Base-Base interactions energy: -228.964 where: short stacking energy: -98.719 Base-Backbone interact. energy: -0.043 local terms energy: -103.913135 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -293.560061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.560061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.685766 (E_RNA) where: Base-Base interactions energy: -208.209 where: short stacking energy: -89.999 Base-Backbone interact. energy: -0.548 local terms energy: -85.927864 where: bonds (distance) C4'-P energy: -10.423 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -21.103 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: 355 Temperature: 0.900000 Total energy: -390.624010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.624010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.712510 (E_RNA) where: Base-Base interactions energy: -265.631 where: short stacking energy: -122.402 Base-Backbone interact. energy: -0.650 local terms energy: -124.430858 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -390.568131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.568131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.006513 (E_RNA) where: Base-Base interactions energy: -265.890 where: short stacking energy: -117.906 Base-Backbone interact. energy: -0.007 local terms energy: -125.109533 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -35.230 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: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -384.317191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.317191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.372931 (E_RNA) where: Base-Base interactions energy: -267.518 where: short stacking energy: -118.733 Base-Backbone interact. energy: -0.245 local terms energy: -116.610407 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -366.527175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.527175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.945122 (E_RNA) where: Base-Base interactions energy: -248.659 where: short stacking energy: -115.521 Base-Backbone interact. energy: -0.001 local terms energy: -118.285027 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -34.241 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: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -365.983206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.983206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.090814 (E_RNA) where: Base-Base interactions energy: -249.993 where: short stacking energy: -109.927 Base-Backbone interact. energy: -0.057 local terms energy: -116.040198 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -353.781382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.781382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.882863 (E_RNA) where: Base-Base interactions energy: -241.781 where: short stacking energy: -109.057 Base-Backbone interact. energy: -0.129 local terms energy: -111.973576 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -344.309740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.309740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.507057 (E_RNA) where: Base-Base interactions energy: -230.770 where: short stacking energy: -99.964 Base-Backbone interact. energy: -1.157 local terms energy: -112.579992 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -31.793 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -340.215461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.215461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.371258 (E_RNA) where: Base-Base interactions energy: -245.859 where: short stacking energy: -111.777 Base-Backbone interact. energy: 1.242 local terms energy: -95.754113 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -330.094498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.094498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.148640 (E_RNA) where: Base-Base interactions energy: -223.370 where: short stacking energy: -102.625 Base-Backbone interact. energy: -0.026 local terms energy: -106.752153 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -296.464415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.464415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.256101 (E_RNA) where: Base-Base interactions energy: -195.951 where: short stacking energy: -81.742 Base-Backbone interact. energy: -0.186 local terms energy: -101.119678 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -21.935 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: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -390.308068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.308068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.392770 (E_RNA) where: Base-Base interactions energy: -263.280 where: short stacking energy: -125.761 Base-Backbone interact. energy: -0.031 local terms energy: -127.082204 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -384.295445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.295445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.491049 (E_RNA) where: Base-Base interactions energy: -267.689 where: short stacking energy: -105.505 Base-Backbone interact. energy: -0.089 local terms energy: -116.713094 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -384.640011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.640011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.762441 (E_RNA) where: Base-Base interactions energy: -267.108 where: short stacking energy: -116.091 Base-Backbone interact. energy: -0.033 local terms energy: -117.621973 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -34.518 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: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -364.145370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.145370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.219241 (E_RNA) where: Base-Base interactions energy: -246.389 where: short stacking energy: -103.584 Base-Backbone interact. energy: -0.478 local terms energy: -117.352008 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -363.226494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.226494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.690455 (E_RNA) where: Base-Base interactions energy: -236.866 where: short stacking energy: -103.535 Base-Backbone interact. energy: -0.002 local terms energy: -126.822534 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -347.365903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.365903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.684361 (E_RNA) where: Base-Base interactions energy: -241.225 where: short stacking energy: -109.535 Base-Backbone interact. energy: -0.038 local terms energy: -106.421842 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -34.302 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: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -355.148762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.148762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.684337 (E_RNA) where: Base-Base interactions energy: -241.801 where: short stacking energy: -105.468 Base-Backbone interact. energy: -0.025 local terms energy: -113.858287 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -33.617 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: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -341.116063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.116063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.430076 (E_RNA) where: Base-Base interactions energy: -232.551 where: short stacking energy: -104.719 Base-Backbone interact. energy: -0.083 local terms energy: -108.795437 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -31.102 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: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -346.190432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.190432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.432452 (E_RNA) where: Base-Base interactions energy: -233.541 where: short stacking energy: -102.452 Base-Backbone interact. energy: -0.021 local terms energy: -112.870659 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -30.989 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: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -320.389369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.389369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.513362 (E_RNA) where: Base-Base interactions energy: -232.816 where: short stacking energy: -101.469 Base-Backbone interact. energy: -0.318 local terms energy: -88.379396 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -30.144 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: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -394.464885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.464885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.521807 (E_RNA) where: Base-Base interactions energy: -269.024 where: short stacking energy: -125.671 Base-Backbone interact. energy: -0.008 local terms energy: -125.489553 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -37.930 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: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -394.539231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.539231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.542742 (E_RNA) where: Base-Base interactions energy: -266.957 where: short stacking energy: -121.262 Base-Backbone interact. energy: -0.281 local terms energy: -127.305157 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -374.638360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.638360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.932972 (E_RNA) where: Base-Base interactions energy: -251.554 where: short stacking energy: -118.643 Base-Backbone interact. energy: -0.729 local terms energy: -122.650506 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -33.834 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: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -366.579971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.579971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.953998 (E_RNA) where: Base-Base interactions energy: -254.645 where: short stacking energy: -112.204 Base-Backbone interact. energy: -0.062 local terms energy: -112.247398 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -35.750 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: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -367.606226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.606226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.772779 (E_RNA) where: Base-Base interactions energy: -246.797 where: short stacking energy: -114.065 Base-Backbone interact. energy: -0.719 local terms energy: -120.257101 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -39.511 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: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -358.858478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.858478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.097462 (E_RNA) where: Base-Base interactions energy: -245.435 where: short stacking energy: -104.970 Base-Backbone interact. energy: -0.321 local terms energy: -113.342027 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -351.845361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.845361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.918583 (E_RNA) where: Base-Base interactions energy: -245.536 where: short stacking energy: -109.980 Base-Backbone interact. energy: -0.183 local terms energy: -106.200015 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -34.798 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: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -337.497394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.497394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.631463 (E_RNA) where: Base-Base interactions energy: -235.582 where: short stacking energy: -95.341 Base-Backbone interact. energy: -0.012 local terms energy: -102.037979 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -329.055347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.055347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.266495 (E_RNA) where: Base-Base interactions energy: -226.532 where: short stacking energy: -108.187 Base-Backbone interact. energy: -0.058 local terms energy: -102.676894 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -330.023191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.023191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.265556 (E_RNA) where: Base-Base interactions energy: -234.895 where: short stacking energy: -108.728 Base-Backbone interact. energy: -0.027 local terms energy: -95.343451 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -29.292 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -397.185446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.185446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.287209 (E_RNA) where: Base-Base interactions energy: -263.839 where: short stacking energy: -120.660 Base-Backbone interact. energy: -0.005 local terms energy: -133.442809 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -391.987143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.987143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.221553 (E_RNA) where: Base-Base interactions energy: -266.391 where: short stacking energy: -116.212 Base-Backbone interact. energy: -1.690 local terms energy: -124.141089 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -36.389 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: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -370.204921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.204921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.507617 (E_RNA) where: Base-Base interactions energy: -250.338 where: short stacking energy: -115.858 Base-Backbone interact. energy: -0.009 local terms energy: -120.160551 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -31.306 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: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -376.296887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.296887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.492421 (E_RNA) where: Base-Base interactions energy: -258.808 where: short stacking energy: -123.589 Base-Backbone interact. energy: -0.002 local terms energy: -117.683088 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -37.040 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: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -356.118461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.118461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.257655 (E_RNA) where: Base-Base interactions energy: -247.304 where: short stacking energy: -111.270 Base-Backbone interact. energy: -0.996 local terms energy: -107.957901 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -350.443915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.443915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.520732 (E_RNA) where: Base-Base interactions energy: -241.591 where: short stacking energy: -100.811 Base-Backbone interact. energy: -0.112 local terms energy: -108.818325 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -358.940510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.940510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.261129 (E_RNA) where: Base-Base interactions energy: -247.282 where: short stacking energy: -111.956 Base-Backbone interact. energy: -0.579 local terms energy: -111.400433 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -35.415 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: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -339.833150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.833150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.018755 (E_RNA) where: Base-Base interactions energy: -234.201 where: short stacking energy: -109.121 Base-Backbone interact. energy: -0.806 local terms energy: -105.012006 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -35.538 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: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -331.456220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.456220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.802867 (E_RNA) where: Base-Base interactions energy: -241.000 where: short stacking energy: -94.683 Base-Backbone interact. energy: -0.082 local terms energy: -90.720645 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -28.539 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: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -315.586732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.586732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.366709 (E_RNA) where: Base-Base interactions energy: -214.786 where: short stacking energy: -94.823 Base-Backbone interact. energy: -0.070 local terms energy: -101.510574 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -26.276 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: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -395.463788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.463788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.959059 (E_RNA) where: Base-Base interactions energy: -268.127 where: short stacking energy: -128.116 Base-Backbone interact. energy: -0.486 local terms energy: -127.346573 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -37.019 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: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -388.338014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.338014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.590916 (E_RNA) where: Base-Base interactions energy: -263.670 where: short stacking energy: -116.036 Base-Backbone interact. energy: -0.011 local terms energy: -124.910573 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -376.983586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.983586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.905464 (E_RNA) where: Base-Base interactions energy: -261.451 where: short stacking energy: -112.060 Base-Backbone interact. energy: -0.581 local terms energy: -115.873556 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -34.380 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: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -375.136872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.136872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.256044 (E_RNA) where: Base-Base interactions energy: -258.124 where: short stacking energy: -107.835 Base-Backbone interact. energy: 0.109 local terms energy: -117.241475 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -34.554 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: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -368.995844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.995844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.076890 (E_RNA) where: Base-Base interactions energy: -253.916 where: short stacking energy: -113.911 Base-Backbone interact. energy: -0.102 local terms energy: -115.058775 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -348.999137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.999137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.280446 (E_RNA) where: Base-Base interactions energy: -237.385 where: short stacking energy: -109.405 Base-Backbone interact. energy: -1.494 local terms energy: -110.401716 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -347.904370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.904370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.394142 (E_RNA) where: Base-Base interactions energy: -241.524 where: short stacking energy: -108.725 Base-Backbone interact. energy: -0.446 local terms energy: -106.424182 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -34.565 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: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -335.100828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.100828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.314839 (E_RNA) where: Base-Base interactions energy: -224.957 where: short stacking energy: -85.458 Base-Backbone interact. energy: -1.077 local terms energy: -109.280509 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -318.525676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.525676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.725123 (E_RNA) where: Base-Base interactions energy: -218.183 where: short stacking energy: -93.321 Base-Backbone interact. energy: -0.567 local terms energy: -99.975520 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -26.123 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: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -322.900922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.900922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.683512 (E_RNA) where: Base-Base interactions energy: -222.846 where: short stacking energy: -102.239 Base-Backbone interact. energy: -0.134 local terms energy: -100.703813 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -30.844 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: 360 Temperature: 0.900000 Total energy: -406.906102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.906102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.906102 (E_RNA) where: Base-Base interactions energy: -273.325 where: short stacking energy: -126.538 Base-Backbone interact. energy: -0.259 local terms energy: -133.321751 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -385.106077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.106077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.273700 (E_RNA) where: Base-Base interactions energy: -261.058 where: short stacking energy: -111.836 Base-Backbone interact. energy: -0.524 local terms energy: -123.692292 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -375.045612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.045612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.244956 (E_RNA) where: Base-Base interactions energy: -257.306 where: short stacking energy: -112.444 Base-Backbone interact. energy: -0.474 local terms energy: -117.464791 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -376.056431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.056431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.192371 (E_RNA) where: Base-Base interactions energy: -251.448 where: short stacking energy: -112.428 Base-Backbone interact. energy: -0.304 local terms energy: -124.440055 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -35.538 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: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -360.554462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.554462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.720342 (E_RNA) where: Base-Base interactions energy: -247.133 where: short stacking energy: -103.070 Base-Backbone interact. energy: -0.032 local terms energy: -113.555836 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -31.233 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: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -358.746068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.746068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.980040 (E_RNA) where: Base-Base interactions energy: -238.546 where: short stacking energy: -100.747 Base-Backbone interact. energy: -0.874 local terms energy: -119.560271 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -32.845 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: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -354.735703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.735703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.990627 (E_RNA) where: Base-Base interactions energy: -238.373 where: short stacking energy: -107.028 Base-Backbone interact. energy: -0.094 local terms energy: -116.523171 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -345.777488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.777488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.069354 (E_RNA) where: Base-Base interactions energy: -236.344 where: short stacking energy: -116.088 Base-Backbone interact. energy: -0.097 local terms energy: -109.628342 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -30.875 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: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -335.893358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.893358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.835252 (E_RNA) where: Base-Base interactions energy: -230.565 where: short stacking energy: -104.278 Base-Backbone interact. energy: -0.284 local terms energy: -105.986732 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -34.523 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: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -330.571431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.571431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.708705 (E_RNA) where: Base-Base interactions energy: -223.661 where: short stacking energy: -94.876 Base-Backbone interact. energy: -0.201 local terms energy: -106.847149 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -30.931 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -392.836782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.836782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.923162 (E_RNA) where: Base-Base interactions energy: -266.119 where: short stacking energy: -123.495 Base-Backbone interact. energy: -0.242 local terms energy: -126.562407 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -387.946304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.946304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.223356 (E_RNA) where: Base-Base interactions energy: -271.934 where: short stacking energy: -129.442 Base-Backbone interact. energy: -0.942 local terms energy: -115.347795 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -33.263 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: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -376.812582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.812582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.876929 (E_RNA) where: Base-Base interactions energy: -258.552 where: short stacking energy: -114.578 Base-Backbone interact. energy: -0.343 local terms energy: -117.982166 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -370.993140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.993140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.215309 (E_RNA) where: Base-Base interactions energy: -247.934 where: short stacking energy: -106.866 Base-Backbone interact. energy: -0.008 local terms energy: -123.274134 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -32.458 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: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -363.450810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.450810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.574169 (E_RNA) where: Base-Base interactions energy: -245.180 where: short stacking energy: -108.087 Base-Backbone interact. energy: -0.267 local terms energy: -118.126867 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -35.416 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: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -362.051433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.051433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.420509 (E_RNA) where: Base-Base interactions energy: -243.390 where: short stacking energy: -112.701 Base-Backbone interact. energy: -0.304 local terms energy: -118.725682 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -353.793121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.793121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.835089 (E_RNA) where: Base-Base interactions energy: -245.088 where: short stacking energy: -105.986 Base-Backbone interact. energy: -0.010 local terms energy: -108.737337 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -33.798 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: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -348.707198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.707198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.904893 (E_RNA) where: Base-Base interactions energy: -237.800 where: short stacking energy: -102.548 Base-Backbone interact. energy: -0.380 local terms energy: -110.724786 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -32.280 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: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -327.067538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.067538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.973422 (E_RNA) where: Base-Base interactions energy: -222.148 where: short stacking energy: -94.291 Base-Backbone interact. energy: -0.067 local terms energy: -106.757660 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -322.979954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.979954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.382071 (E_RNA) where: Base-Base interactions energy: -229.098 where: short stacking energy: -107.769 Base-Backbone interact. energy: -0.017 local terms energy: -94.267820 where: bonds (distance) C4'-P energy: -9.913 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -29.002 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: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -391.335064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.335064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.632917 (E_RNA) where: Base-Base interactions energy: -257.103 where: short stacking energy: -118.307 Base-Backbone interact. energy: -0.387 local terms energy: -134.143436 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -35.946 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: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -386.654742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.654742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.811057 (E_RNA) where: Base-Base interactions energy: -266.974 where: short stacking energy: -123.213 Base-Backbone interact. energy: 1.938 local terms energy: -121.775356 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -386.009158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.009158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.023334 (E_RNA) where: Base-Base interactions energy: -267.966 where: short stacking energy: -124.148 Base-Backbone interact. energy: -0.132 local terms energy: -117.925948 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -372.196498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.196498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.303386 (E_RNA) where: Base-Base interactions energy: -259.221 where: short stacking energy: -121.685 Base-Backbone interact. energy: 0.224 local terms energy: -113.305791 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -359.719290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.719290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.036609 (E_RNA) where: Base-Base interactions energy: -249.777 where: short stacking energy: -106.549 Base-Backbone interact. energy: -0.380 local terms energy: -109.878704 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -350.284788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.284788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.362131 (E_RNA) where: Base-Base interactions energy: -238.651 where: short stacking energy: -102.383 Base-Backbone interact. energy: -0.084 local terms energy: -111.627354 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -354.208954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.208954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.418816 (E_RNA) where: Base-Base interactions energy: -231.315 where: short stacking energy: -107.172 Base-Backbone interact. energy: -0.343 local terms energy: -122.760753 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -33.958 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: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -348.629028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.629028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.806909 (E_RNA) where: Base-Base interactions energy: -241.612 where: short stacking energy: -109.708 Base-Backbone interact. energy: 0.176 local terms energy: -107.370712 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -36.495 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: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -338.968553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.968553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.069203 (E_RNA) where: Base-Base interactions energy: -230.070 where: short stacking energy: -104.611 Base-Backbone interact. energy: -0.981 local terms energy: -108.017801 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -329.744214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.744214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.201300 (E_RNA) where: Base-Base interactions energy: -225.886 where: short stacking energy: -94.763 Base-Backbone interact. energy: -0.245 local terms energy: -104.071002 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -387.432133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.432133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.622313 (E_RNA) where: Base-Base interactions energy: -263.350 where: short stacking energy: -122.557 Base-Backbone interact. energy: -0.003 local terms energy: -124.269510 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -35.203 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: 363 Temperature: 0.950000 Total energy: -387.747788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.747788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.767636 (E_RNA) where: Base-Base interactions energy: -266.039 where: short stacking energy: -116.824 Base-Backbone interact. energy: -0.001 local terms energy: -121.727309 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -378.581206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.581206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.581206 (E_RNA) where: Base-Base interactions energy: -261.892 where: short stacking energy: -114.493 Base-Backbone interact. energy: -0.090 local terms energy: -116.599023 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -359.648543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.648543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.854256 (E_RNA) where: Base-Base interactions energy: -243.491 where: short stacking energy: -104.914 Base-Backbone interact. energy: -0.001 local terms energy: -116.362344 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -366.561288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.561288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.758622 (E_RNA) where: Base-Base interactions energy: -251.780 where: short stacking energy: -112.517 Base-Backbone interact. energy: -0.886 local terms energy: -114.092679 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -357.864624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.864624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.882284 (E_RNA) where: Base-Base interactions energy: -242.116 where: short stacking energy: -113.927 Base-Backbone interact. energy: -0.582 local terms energy: -115.184686 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -354.627426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.627426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.755894 (E_RNA) where: Base-Base interactions energy: -236.614 where: short stacking energy: -102.772 Base-Backbone interact. energy: 0.300 local terms energy: -118.442410 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -337.312117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.312117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.997108 (E_RNA) where: Base-Base interactions energy: -231.095 where: short stacking energy: -101.753 Base-Backbone interact. energy: -0.154 local terms energy: -106.747990 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -28.239 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: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -331.794291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.794291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.940416 (E_RNA) where: Base-Base interactions energy: -244.653 where: short stacking energy: -103.411 Base-Backbone interact. energy: -0.787 local terms energy: -86.500299 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -31.822 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: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -318.577708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.577708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.922364 (E_RNA) where: Base-Base interactions energy: -223.863 where: short stacking energy: -88.587 Base-Backbone interact. energy: -0.587 local terms energy: -94.472643 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -25.461 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: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -387.048001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.048001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.075944 (E_RNA) where: Base-Base interactions energy: -267.024 where: short stacking energy: -120.231 Base-Backbone interact. energy: -0.126 local terms energy: -119.925674 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -35.419 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: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -388.652487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.652487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.670633 (E_RNA) where: Base-Base interactions energy: -268.415 where: short stacking energy: -114.158 Base-Backbone interact. energy: -0.031 local terms energy: -120.224453 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -385.175351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.175351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.272005 (E_RNA) where: Base-Base interactions energy: -259.187 where: short stacking energy: -118.306 Base-Backbone interact. energy: -0.047 local terms energy: -126.037693 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -361.503366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.503366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.732491 (E_RNA) where: Base-Base interactions energy: -243.663 where: short stacking energy: -113.552 Base-Backbone interact. energy: -0.099 local terms energy: -117.970612 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -32.630 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: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -363.214076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.214076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.348580 (E_RNA) where: Base-Base interactions energy: -247.710 where: short stacking energy: -104.432 Base-Backbone interact. energy: -0.781 local terms energy: -114.857577 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -348.773702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.773702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.983132 (E_RNA) where: Base-Base interactions energy: -237.453 where: short stacking energy: -110.887 Base-Backbone interact. energy: -0.161 local terms energy: -111.368897 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -344.900779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.900779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.165330 (E_RNA) where: Base-Base interactions energy: -241.454 where: short stacking energy: -107.957 Base-Backbone interact. energy: -0.714 local terms energy: -102.997213 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -30.070 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: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -346.046226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.046226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.159685 (E_RNA) where: Base-Base interactions energy: -242.807 where: short stacking energy: -112.656 Base-Backbone interact. energy: -0.040 local terms energy: -103.312804 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -33.467 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: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -316.012528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.012528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.283408 (E_RNA) where: Base-Base interactions energy: -215.545 where: short stacking energy: -94.346 Base-Backbone interact. energy: -0.348 local terms energy: -100.390274 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -31.435 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: 364 Temperature: 1.350000 Total energy: -299.662289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.662289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.054690 (E_RNA) where: Base-Base interactions energy: -204.837 where: short stacking energy: -84.745 Base-Backbone interact. energy: -0.187 local terms energy: -95.031235 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -27.832 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: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -395.208007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.208007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.274836 (E_RNA) where: Base-Base interactions energy: -269.650 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.005 local terms energy: -125.619569 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -37.884 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: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -379.203349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.203349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.327033 (E_RNA) where: Base-Base interactions energy: -258.544 where: short stacking energy: -112.543 Base-Backbone interact. energy: -0.529 local terms energy: -120.253912 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -31.844 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: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -374.808222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.808222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.958830 (E_RNA) where: Base-Base interactions energy: -253.434 where: short stacking energy: -113.330 Base-Backbone interact. energy: -0.033 local terms energy: -121.491807 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -375.443680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.443680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.583423 (E_RNA) where: Base-Base interactions energy: -247.324 where: short stacking energy: -115.510 Base-Backbone interact. energy: -0.141 local terms energy: -128.118517 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -361.243663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.243663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.375107 (E_RNA) where: Base-Base interactions energy: -252.078 where: short stacking energy: -116.183 Base-Backbone interact. energy: 1.120 local terms energy: -110.417417 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -349.218103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.218103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.468852 (E_RNA) where: Base-Base interactions energy: -234.587 where: short stacking energy: -106.226 Base-Backbone interact. energy: -0.040 local terms energy: -114.841236 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -32.659 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: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -358.300633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.300633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.620334 (E_RNA) where: Base-Base interactions energy: -253.843 where: short stacking energy: -115.857 Base-Backbone interact. energy: 0.463 local terms energy: -105.239977 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -31.173 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: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -346.131391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.131391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.418997 (E_RNA) where: Base-Base interactions energy: -233.237 where: short stacking energy: -99.838 Base-Backbone interact. energy: -0.243 local terms energy: -112.939067 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -323.372781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.372781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.689043 (E_RNA) where: Base-Base interactions energy: -221.356 where: short stacking energy: -94.785 Base-Backbone interact. energy: -0.666 local terms energy: -101.667296 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -29.375 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: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -329.432228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.432228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.625382 (E_RNA) where: Base-Base interactions energy: -219.431 where: short stacking energy: -98.410 Base-Backbone interact. energy: 2.010 local terms energy: -112.204278 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -32.475 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: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -388.757100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.757100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.787905 (E_RNA) where: Base-Base interactions energy: -264.725 where: short stacking energy: -117.681 Base-Backbone interact. energy: -0.067 local terms energy: -123.995834 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -33.471 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: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -378.420090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.420090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.570752 (E_RNA) where: Base-Base interactions energy: -257.822 where: short stacking energy: -119.263 Base-Backbone interact. energy: -0.120 local terms energy: -120.628147 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -379.546339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.546339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.659392 (E_RNA) where: Base-Base interactions energy: -257.099 where: short stacking energy: -116.296 Base-Backbone interact. energy: -0.297 local terms energy: -122.262743 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -38.565 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: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -371.593318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.593318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.815343 (E_RNA) where: Base-Base interactions energy: -258.530 where: short stacking energy: -114.783 Base-Backbone interact. energy: 0.729 local terms energy: -114.014047 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -34.879 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: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -365.203983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.203983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.397166 (E_RNA) where: Base-Base interactions energy: -239.088 where: short stacking energy: -105.655 Base-Backbone interact. energy: -0.115 local terms energy: -126.193709 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -34.330 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: 366 Temperature: 1.150000 Total energy: -345.504354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.504354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.657733 (E_RNA) where: Base-Base interactions energy: -238.954 where: short stacking energy: -111.308 Base-Backbone interact. energy: -0.258 local terms energy: -106.445674 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -342.007299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.007299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.183912 (E_RNA) where: Base-Base interactions energy: -235.341 where: short stacking energy: -105.659 Base-Backbone interact. energy: -0.664 local terms energy: -106.179088 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -29.302 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: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -334.094266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.094266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.702787 (E_RNA) where: Base-Base interactions energy: -220.823 where: short stacking energy: -92.048 Base-Backbone interact. energy: -0.080 local terms energy: -113.799863 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -24.628 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: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -320.130098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.130098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.202566 (E_RNA) where: Base-Base interactions energy: -214.656 where: short stacking energy: -87.701 Base-Backbone interact. energy: -0.044 local terms energy: -105.503132 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -321.166928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.166928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.606511 (E_RNA) where: Base-Base interactions energy: -215.786 where: short stacking energy: -98.686 Base-Backbone interact. energy: -0.079 local terms energy: -105.740630 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -386.407861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.407861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.731744 (E_RNA) where: Base-Base interactions energy: -261.910 where: short stacking energy: -120.061 Base-Backbone interact. energy: -0.040 local terms energy: -124.781926 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -33.711 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -386.745934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.745934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.857508 (E_RNA) where: Base-Base interactions energy: -265.012 where: short stacking energy: -113.008 Base-Backbone interact. energy: -0.217 local terms energy: -121.628878 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -37.334 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: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -378.150319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.150319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.269596 (E_RNA) where: Base-Base interactions energy: -254.053 where: short stacking energy: -124.518 Base-Backbone interact. energy: -0.418 local terms energy: -123.798262 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -37.029 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: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -369.425571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.425571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.546221 (E_RNA) where: Base-Base interactions energy: -251.102 where: short stacking energy: -107.743 Base-Backbone interact. energy: -0.100 local terms energy: -118.344790 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -32.595 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: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -357.989071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.989071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.056093 (E_RNA) where: Base-Base interactions energy: -239.043 where: short stacking energy: -103.667 Base-Backbone interact. energy: -0.411 local terms energy: -118.602237 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -344.280489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.280489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.627966 (E_RNA) where: Base-Base interactions energy: -244.543 where: short stacking energy: -106.520 Base-Backbone interact. energy: -0.473 local terms energy: -99.612410 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -362.168191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.168191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.242656 (E_RNA) where: Base-Base interactions energy: -255.287 where: short stacking energy: -114.200 Base-Backbone interact. energy: -0.003 local terms energy: -106.951979 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -309.325439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.325439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.255879 (E_RNA) where: Base-Base interactions energy: -222.620 where: short stacking energy: -92.061 Base-Backbone interact. energy: -0.081 local terms energy: -88.554180 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -326.177702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.177702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.372483 (E_RNA) where: Base-Base interactions energy: -215.437 where: short stacking energy: -87.209 Base-Backbone interact. energy: -0.171 local terms energy: -110.764904 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -30.711 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: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -317.007065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.007065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.439820 (E_RNA) where: Base-Base interactions energy: -216.585 where: short stacking energy: -94.029 Base-Backbone interact. energy: -0.085 local terms energy: -100.769492 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -27.403 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: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -386.342077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.342077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.410181 (E_RNA) where: Base-Base interactions energy: -265.134 where: short stacking energy: -115.204 Base-Backbone interact. energy: -0.059 local terms energy: -121.217073 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -380.921971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.921971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.578999 (E_RNA) where: Base-Base interactions energy: -258.612 where: short stacking energy: -116.427 Base-Backbone interact. energy: -0.045 local terms energy: -122.921799 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -33.686 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: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -372.454517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.454517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.725134 (E_RNA) where: Base-Base interactions energy: -250.822 where: short stacking energy: -111.149 Base-Backbone interact. energy: -1.138 local terms energy: -120.764512 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -367.208327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.208327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.480650 (E_RNA) where: Base-Base interactions energy: -254.547 where: short stacking energy: -113.667 Base-Backbone interact. energy: -0.000 local terms energy: -112.933144 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -33.456 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: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -362.099515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.099515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.796367 (E_RNA) where: Base-Base interactions energy: -244.263 where: short stacking energy: -108.385 Base-Backbone interact. energy: -0.129 local terms energy: -118.405096 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -34.418 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: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -351.848784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.848784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.390960 (E_RNA) where: Base-Base interactions energy: -238.737 where: short stacking energy: -104.082 Base-Backbone interact. energy: -0.012 local terms energy: -113.642480 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -31.538 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: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -347.463779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.463779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.515924 (E_RNA) where: Base-Base interactions energy: -235.815 where: short stacking energy: -106.920 Base-Backbone interact. energy: -0.351 local terms energy: -111.350207 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -348.366280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.366280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.510830 (E_RNA) where: Base-Base interactions energy: -244.859 where: short stacking energy: -107.236 Base-Backbone interact. energy: -0.222 local terms energy: -103.430294 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -335.884228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.884228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.334282 (E_RNA) where: Base-Base interactions energy: -233.210 where: short stacking energy: -98.304 Base-Backbone interact. energy: -0.157 local terms energy: -102.967774 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -293.794228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.794228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.910883 (E_RNA) where: Base-Base interactions energy: -200.788 where: short stacking energy: -82.052 Base-Backbone interact. energy: -0.114 local terms energy: -93.009208 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -393.304289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.304289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.387966 (E_RNA) where: Base-Base interactions energy: -262.949 where: short stacking energy: -113.556 Base-Backbone interact. energy: -1.118 local terms energy: -129.320773 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -387.956788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.956788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.008830 (E_RNA) where: Base-Base interactions energy: -267.908 where: short stacking energy: -122.979 Base-Backbone interact. energy: -0.052 local terms energy: -120.048649 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -388.272456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.272456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.430845 (E_RNA) where: Base-Base interactions energy: -262.136 where: short stacking energy: -127.368 Base-Backbone interact. energy: -0.048 local terms energy: -126.246817 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -364.439502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.439502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.728067 (E_RNA) where: Base-Base interactions energy: -247.015 where: short stacking energy: -110.334 Base-Backbone interact. energy: -0.098 local terms energy: -117.614473 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -358.485552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.485552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.805773 (E_RNA) where: Base-Base interactions energy: -240.658 where: short stacking energy: -109.110 Base-Backbone interact. energy: -0.065 local terms energy: -118.083505 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -36.189 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: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -360.665434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.665434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.027951 (E_RNA) where: Base-Base interactions energy: -241.805 where: short stacking energy: -108.770 Base-Backbone interact. energy: 1.016 local terms energy: -120.239287 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -36.134 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: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -337.589641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.589641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.953587 (E_RNA) where: Base-Base interactions energy: -227.776 where: short stacking energy: -102.339 Base-Backbone interact. energy: -0.380 local terms energy: -109.797325 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -32.372 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: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -353.915044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.915044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.301074 (E_RNA) where: Base-Base interactions energy: -245.616 where: short stacking energy: -109.676 Base-Backbone interact. energy: -0.024 local terms energy: -108.661558 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -36.034 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: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -332.155429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.155429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.444478 (E_RNA) where: Base-Base interactions energy: -231.492 where: short stacking energy: -109.171 Base-Backbone interact. energy: -0.115 local terms energy: -100.837015 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -324.678079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.678079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.542848 (E_RNA) where: Base-Base interactions energy: -219.511 where: short stacking energy: -87.105 Base-Backbone interact. energy: -0.003 local terms energy: -106.028648 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -29.406 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: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -392.373921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.373921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.670837 (E_RNA) where: Base-Base interactions energy: -283.386 where: short stacking energy: -126.400 Base-Backbone interact. energy: -0.093 local terms energy: -109.192384 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -11.931 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -33.974 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -380.981596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.981596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.007065 (E_RNA) where: Base-Base interactions energy: -259.080 where: short stacking energy: -111.967 Base-Backbone interact. energy: -0.101 local terms energy: -121.825811 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -33.601 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: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -374.399392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.399392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.915885 (E_RNA) where: Base-Base interactions energy: -253.560 where: short stacking energy: -109.537 Base-Backbone interact. energy: 0.338 local terms energy: -121.694259 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -33.074 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: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -377.992116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.992116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.091812 (E_RNA) where: Base-Base interactions energy: -269.734 where: short stacking energy: -125.483 Base-Backbone interact. energy: -0.279 local terms energy: -108.079689 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -359.337555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.337555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.629602 (E_RNA) where: Base-Base interactions energy: -241.716 where: short stacking energy: -111.376 Base-Backbone interact. energy: -0.539 local terms energy: -117.374190 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -37.205 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: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -351.531489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.531489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.788070 (E_RNA) where: Base-Base interactions energy: -242.286 where: short stacking energy: -100.641 Base-Backbone interact. energy: 0.281 local terms energy: -109.783298 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -348.529598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.529598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.939472 (E_RNA) where: Base-Base interactions energy: -234.023 where: short stacking energy: -107.232 Base-Backbone interact. energy: -0.086 local terms energy: -114.830486 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -348.514038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.514038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.017909 (E_RNA) where: Base-Base interactions energy: -240.329 where: short stacking energy: -99.470 Base-Backbone interact. energy: -0.607 local terms energy: -108.081640 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -329.631725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.631725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.679063 (E_RNA) where: Base-Base interactions energy: -221.986 where: short stacking energy: -104.087 Base-Backbone interact. energy: -0.086 local terms energy: -107.606743 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -314.509121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.509121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.976306 (E_RNA) where: Base-Base interactions energy: -227.705 where: short stacking energy: -101.490 Base-Backbone interact. energy: -0.116 local terms energy: -87.154938 where: bonds (distance) C4'-P energy: -7.434 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -29.126 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: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -381.641188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.641188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.725547 (E_RNA) where: Base-Base interactions energy: -260.479 where: short stacking energy: -114.338 Base-Backbone interact. energy: -0.588 local terms energy: -120.658093 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -383.820577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.820577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.926557 (E_RNA) where: Base-Base interactions energy: -267.893 where: short stacking energy: -119.354 Base-Backbone interact. energy: -0.192 local terms energy: -115.841606 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -370.049686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.049686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.213773 (E_RNA) where: Base-Base interactions energy: -248.791 where: short stacking energy: -107.535 Base-Backbone interact. energy: -0.040 local terms energy: -121.382171 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -369.870249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.870249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.137254 (E_RNA) where: Base-Base interactions energy: -248.990 where: short stacking energy: -114.378 Base-Backbone interact. energy: -0.018 local terms energy: -121.129372 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -33.182 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: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -365.449479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.449479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.726065 (E_RNA) where: Base-Base interactions energy: -253.135 where: short stacking energy: -111.279 Base-Backbone interact. energy: -0.322 local terms energy: -112.268656 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -353.846976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.846976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.104233 (E_RNA) where: Base-Base interactions energy: -238.221 where: short stacking energy: -100.018 Base-Backbone interact. energy: -0.041 local terms energy: -115.842214 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -363.674072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.674072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.703208 (E_RNA) where: Base-Base interactions energy: -242.203 where: short stacking energy: -100.657 Base-Backbone interact. energy: -0.014 local terms energy: -121.486509 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -342.469216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.469216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.624471 (E_RNA) where: Base-Base interactions energy: -227.879 where: short stacking energy: -101.406 Base-Backbone interact. energy: -0.217 local terms energy: -114.528936 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -328.022230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.022230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.678441 (E_RNA) where: Base-Base interactions energy: -224.883 where: short stacking energy: -94.254 Base-Backbone interact. energy: 0.448 local terms energy: -104.243177 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -28.830 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: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -309.020860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.020860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.260443 (E_RNA) where: Base-Base interactions energy: -209.757 where: short stacking energy: -87.911 Base-Backbone interact. energy: -0.092 local terms energy: -99.411069 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -394.372524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.372524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.398567 (E_RNA) where: Base-Base interactions energy: -265.468 where: short stacking energy: -115.940 Base-Backbone interact. energy: -0.046 local terms energy: -128.885085 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -370.947608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.947608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.082981 (E_RNA) where: Base-Base interactions energy: -250.748 where: short stacking energy: -116.144 Base-Backbone interact. energy: -0.016 local terms energy: -120.318527 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -367.881122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.881122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.117621 (E_RNA) where: Base-Base interactions energy: -254.508 where: short stacking energy: -110.882 Base-Backbone interact. energy: -0.059 local terms energy: -113.550495 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -368.569270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.569270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.749616 (E_RNA) where: Base-Base interactions energy: -252.103 where: short stacking energy: -111.872 Base-Backbone interact. energy: -0.886 local terms energy: -115.760948 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -35.757 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: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -352.698683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.698683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.908708 (E_RNA) where: Base-Base interactions energy: -238.844 where: short stacking energy: -108.197 Base-Backbone interact. energy: -0.055 local terms energy: -114.010089 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -357.105060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.105060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.323059 (E_RNA) where: Base-Base interactions energy: -253.110 where: short stacking energy: -104.975 Base-Backbone interact. energy: -0.002 local terms energy: -104.211140 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -32.135 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: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -336.513852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.513852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.769797 (E_RNA) where: Base-Base interactions energy: -222.235 where: short stacking energy: -97.815 Base-Backbone interact. energy: -0.813 local terms energy: -113.721985 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -28.658 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: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -325.209454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.209454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.473905 (E_RNA) where: Base-Base interactions energy: -222.232 where: short stacking energy: -92.904 Base-Backbone interact. energy: -0.138 local terms energy: -103.104566 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -324.816531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.816531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.391183 (E_RNA) where: Base-Base interactions energy: -225.109 where: short stacking energy: -95.900 Base-Backbone interact. energy: -0.224 local terms energy: -100.057599 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -28.847 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: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -316.977029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.977029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.400761 (E_RNA) where: Base-Base interactions energy: -221.465 where: short stacking energy: -94.532 Base-Backbone interact. energy: -0.011 local terms energy: -95.924037 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -391.567305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.567305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.694177 (E_RNA) where: Base-Base interactions energy: -269.718 where: short stacking energy: -119.590 Base-Backbone interact. energy: 1.400 local terms energy: -123.375976 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -34.838 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: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -378.807739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.807739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.070517 (E_RNA) where: Base-Base interactions energy: -252.840 where: short stacking energy: -114.144 Base-Backbone interact. energy: -0.002 local terms energy: -126.228255 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -33.766 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: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -383.293646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.293646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.439893 (E_RNA) where: Base-Base interactions energy: -268.595 where: short stacking energy: -126.923 Base-Backbone interact. energy: -1.003 local terms energy: -113.841083 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -364.880899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.880899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.066856 (E_RNA) where: Base-Base interactions energy: -257.782 where: short stacking energy: -116.389 Base-Backbone interact. energy: -0.377 local terms energy: -106.907009 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -29.869 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: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -373.057371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.057371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.295722 (E_RNA) where: Base-Base interactions energy: -254.171 where: short stacking energy: -116.540 Base-Backbone interact. energy: -0.576 local terms energy: -118.549014 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -36.949 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: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -371.023550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.023550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.268180 (E_RNA) where: Base-Base interactions energy: -251.155 where: short stacking energy: -113.391 Base-Backbone interact. energy: -0.553 local terms energy: -119.560005 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -349.449691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.449691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.551618 (E_RNA) where: Base-Base interactions energy: -239.884 where: short stacking energy: -100.597 Base-Backbone interact. energy: -1.105 local terms energy: -108.562594 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -342.969590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.969590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.047729 (E_RNA) where: Base-Base interactions energy: -247.289 where: short stacking energy: -106.576 Base-Backbone interact. energy: -0.026 local terms energy: -95.733319 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -11.426 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -327.369537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.369537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.555017 (E_RNA) where: Base-Base interactions energy: -220.869 where: short stacking energy: -99.703 Base-Backbone interact. energy: -0.117 local terms energy: -107.569549 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -321.942699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.942699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.267953 (E_RNA) where: Base-Base interactions energy: -214.104 where: short stacking energy: -95.291 Base-Backbone interact. energy: -0.355 local terms energy: -107.809550 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -31.194 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: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -390.149055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.149055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.301615 (E_RNA) where: Base-Base interactions energy: -268.422 where: short stacking energy: -121.638 Base-Backbone interact. energy: -0.002 local terms energy: -121.877691 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -34.641 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: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -393.972374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.972374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.124995 (E_RNA) where: Base-Base interactions energy: -266.277 where: short stacking energy: -122.183 Base-Backbone interact. energy: 0.614 local terms energy: -128.461193 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -35.871 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: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -374.065231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.065231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.139416 (E_RNA) where: Base-Base interactions energy: -256.035 where: short stacking energy: -112.582 Base-Backbone interact. energy: -0.008 local terms energy: -118.095936 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -379.284717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.284717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.517070 (E_RNA) where: Base-Base interactions energy: -259.573 where: short stacking energy: -110.093 Base-Backbone interact. energy: -0.214 local terms energy: -119.730183 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -36.394 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: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -366.199237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.199237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.534509 (E_RNA) where: Base-Base interactions energy: -251.384 where: short stacking energy: -116.168 Base-Backbone interact. energy: -0.156 local terms energy: -114.994398 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -360.759463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.759463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.885768 (E_RNA) where: Base-Base interactions energy: -241.899 where: short stacking energy: -111.078 Base-Backbone interact. energy: -0.008 local terms energy: -118.978416 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -355.146770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.146770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.345862 (E_RNA) where: Base-Base interactions energy: -246.350 where: short stacking energy: -113.900 Base-Backbone interact. energy: -0.001 local terms energy: -108.994837 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -35.788 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: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -336.620700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.620700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.669806 (E_RNA) where: Base-Base interactions energy: -224.912 where: short stacking energy: -96.085 Base-Backbone interact. energy: 0.268 local terms energy: -112.025699 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -292.166467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.166467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.740309 (E_RNA) where: Base-Base interactions energy: -202.257 where: short stacking energy: -86.471 Base-Backbone interact. energy: -0.073 local terms energy: -90.410241 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -28.174 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: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -333.126892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.126892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.680406 (E_RNA) where: Base-Base interactions energy: -230.533 where: short stacking energy: -95.882 Base-Backbone interact. energy: -1.270 local terms energy: -101.877381 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -34.023 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: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -402.299568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.299568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.509538 (E_RNA) where: Base-Base interactions energy: -277.044 where: short stacking energy: -123.445 Base-Backbone interact. energy: -0.909 local terms energy: -124.556664 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -35.468 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: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -393.639071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.639071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.076976 (E_RNA) where: Base-Base interactions energy: -265.136 where: short stacking energy: -120.497 Base-Backbone interact. energy: 0.042 local terms energy: -128.982732 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -37.827 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: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -374.469356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.469356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.537138 (E_RNA) where: Base-Base interactions energy: -255.072 where: short stacking energy: -116.188 Base-Backbone interact. energy: -0.593 local terms energy: -118.872527 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -377.525766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.525766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.536005 (E_RNA) where: Base-Base interactions energy: -255.687 where: short stacking energy: -113.513 Base-Backbone interact. energy: -0.004 local terms energy: -121.844452 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -368.876887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.876887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.158454 (E_RNA) where: Base-Base interactions energy: -252.249 where: short stacking energy: -112.874 Base-Backbone interact. energy: -0.006 local terms energy: -116.903908 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -36.095 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: 375 Temperature: 1.150000 Total energy: -353.384302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.384302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.455528 (E_RNA) where: Base-Base interactions energy: -247.708 where: short stacking energy: -106.711 Base-Backbone interact. energy: -0.001 local terms energy: -105.746997 where: bonds (distance) C4'-P energy: -10.371 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -353.371793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.371793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.491985 (E_RNA) where: Base-Base interactions energy: -239.965 where: short stacking energy: -104.388 Base-Backbone interact. energy: -0.665 local terms energy: -112.861911 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -339.031368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.031368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.154104 (E_RNA) where: Base-Base interactions energy: -232.885 where: short stacking energy: -97.854 Base-Backbone interact. energy: -0.026 local terms energy: -106.242300 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -287.380209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.380209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.487161 (E_RNA) where: Base-Base interactions energy: -190.767 where: short stacking energy: -85.978 Base-Backbone interact. energy: -0.093 local terms energy: -102.627609 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -317.073081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.073081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.366937 (E_RNA) where: Base-Base interactions energy: -220.185 where: short stacking energy: -95.914 Base-Backbone interact. energy: -0.003 local terms energy: -97.178560 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -397.666067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.666067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.740488 (E_RNA) where: Base-Base interactions energy: -266.384 where: short stacking energy: -122.587 Base-Backbone interact. energy: -0.040 local terms energy: -131.317333 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -391.899337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.899337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.065687 (E_RNA) where: Base-Base interactions energy: -260.479 where: short stacking energy: -121.161 Base-Backbone interact. energy: -0.434 local terms energy: -131.152717 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -372.676295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.676295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.840520 (E_RNA) where: Base-Base interactions energy: -257.922 where: short stacking energy: -108.577 Base-Backbone interact. energy: -0.022 local terms energy: -114.896648 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -382.870074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.870074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.912457 (E_RNA) where: Base-Base interactions energy: -261.359 where: short stacking energy: -118.449 Base-Backbone interact. energy: -0.594 local terms energy: -120.959082 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -32.087 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: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -360.861162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.861162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.906579 (E_RNA) where: Base-Base interactions energy: -252.884 where: short stacking energy: -110.695 Base-Backbone interact. energy: 0.179 local terms energy: -108.201170 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -357.580145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.580145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.113039 (E_RNA) where: Base-Base interactions energy: -242.468 where: short stacking energy: -115.957 Base-Backbone interact. energy: -0.017 local terms energy: -115.627160 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -35.012 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: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -357.581491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.581491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.716921 (E_RNA) where: Base-Base interactions energy: -252.412 where: short stacking energy: -119.212 Base-Backbone interact. energy: -0.001 local terms energy: -105.303866 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -33.381 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: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -343.769981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.769981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.863528 (E_RNA) where: Base-Base interactions energy: -236.365 where: short stacking energy: -108.009 Base-Backbone interact. energy: -0.051 local terms energy: -107.447271 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -329.142410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.142410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.532501 (E_RNA) where: Base-Base interactions energy: -233.879 where: short stacking energy: -99.063 Base-Backbone interact. energy: -0.360 local terms energy: -95.293392 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -29.533 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: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -301.368567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.368567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.288864 (E_RNA) where: Base-Base interactions energy: -189.140 where: short stacking energy: -80.297 Base-Backbone interact. energy: -0.164 local terms energy: -112.985489 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -394.797357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.797357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.888199 (E_RNA) where: Base-Base interactions energy: -268.958 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.335 local terms energy: -125.594527 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -385.895587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.895587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.925387 (E_RNA) where: Base-Base interactions energy: -269.520 where: short stacking energy: -113.096 Base-Backbone interact. energy: -0.103 local terms energy: -116.303206 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -377.350125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.350125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.529164 (E_RNA) where: Base-Base interactions energy: -259.567 where: short stacking energy: -115.447 Base-Backbone interact. energy: -0.009 local terms energy: -117.952739 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -368.187178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.187178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.385479 (E_RNA) where: Base-Base interactions energy: -247.629 where: short stacking energy: -117.305 Base-Backbone interact. energy: -0.002 local terms energy: -120.754571 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -34.697 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: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -377.953047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.953047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.083024 (E_RNA) where: Base-Base interactions energy: -260.423 where: short stacking energy: -117.580 Base-Backbone interact. energy: 0.036 local terms energy: -117.695791 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -37.730 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: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -355.085496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.085496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.980223 (E_RNA) where: Base-Base interactions energy: -238.807 where: short stacking energy: -114.457 Base-Backbone interact. energy: -0.001 local terms energy: -117.172023 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -35.427 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: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -348.210065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.210065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.778619 (E_RNA) where: Base-Base interactions energy: -228.034 where: short stacking energy: -103.575 Base-Backbone interact. energy: -0.026 local terms energy: -120.718497 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -31.238 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: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -341.541830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.541830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.971576 (E_RNA) where: Base-Base interactions energy: -232.249 where: short stacking energy: -107.564 Base-Backbone interact. energy: -0.014 local terms energy: -109.708290 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -327.381520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.381520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.577732 (E_RNA) where: Base-Base interactions energy: -229.086 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.468 local terms energy: -98.024000 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -313.893734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.893734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.302126 (E_RNA) where: Base-Base interactions energy: -214.835 where: short stacking energy: -88.898 Base-Backbone interact. energy: -0.015 local terms energy: -99.451383 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -26.788 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: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -393.247112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.247112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.249660 (E_RNA) where: Base-Base interactions energy: -268.864 where: short stacking energy: -123.154 Base-Backbone interact. energy: -0.048 local terms energy: -124.337567 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -389.903378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.903378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.931981 (E_RNA) where: Base-Base interactions energy: -259.113 where: short stacking energy: -118.520 Base-Backbone interact. energy: -0.248 local terms energy: -130.571163 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -375.532946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.532946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.707654 (E_RNA) where: Base-Base interactions energy: -256.298 where: short stacking energy: -106.485 Base-Backbone interact. energy: -0.078 local terms energy: -119.331264 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -33.213 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: 378 Temperature: 1.050000 Total energy: -358.606441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.606441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.698716 (E_RNA) where: Base-Base interactions energy: -242.875 where: short stacking energy: -105.678 Base-Backbone interact. energy: -0.044 local terms energy: -115.779397 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -368.285090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.285090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.316555 (E_RNA) where: Base-Base interactions energy: -252.059 where: short stacking energy: -110.873 Base-Backbone interact. energy: -0.002 local terms energy: -116.255390 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -365.807422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.807422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.003514 (E_RNA) where: Base-Base interactions energy: -259.420 where: short stacking energy: -114.342 Base-Backbone interact. energy: -0.185 local terms energy: -106.397999 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -30.348 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -344.014518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.014518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.450881 (E_RNA) where: Base-Base interactions energy: -240.481 where: short stacking energy: -103.174 Base-Backbone interact. energy: -0.579 local terms energy: -103.391035 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -33.522 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: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -334.569659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.569659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.687418 (E_RNA) where: Base-Base interactions energy: -229.894 where: short stacking energy: -102.402 Base-Backbone interact. energy: -0.906 local terms energy: -103.886789 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -314.083965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.083965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.193382 (E_RNA) where: Base-Base interactions energy: -216.698 where: short stacking energy: -91.290 Base-Backbone interact. energy: -0.083 local terms energy: -97.413182 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -328.836566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.836566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.999623 (E_RNA) where: Base-Base interactions energy: -230.040 where: short stacking energy: -100.999 Base-Backbone interact. energy: -0.190 local terms energy: -98.769621 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -27.689 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: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -398.358216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.358216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.361846 (E_RNA) where: Base-Base interactions energy: -267.386 where: short stacking energy: -123.495 Base-Backbone interact. energy: -0.016 local terms energy: -130.960435 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -395.307583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.307583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.472239 (E_RNA) where: Base-Base interactions energy: -264.085 where: short stacking energy: -126.927 Base-Backbone interact. energy: -0.007 local terms energy: -131.379522 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -387.535903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.535903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.632234 (E_RNA) where: Base-Base interactions energy: -261.618 where: short stacking energy: -111.541 Base-Backbone interact. energy: -0.001 local terms energy: -126.012911 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -34.798 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: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -366.191071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.191071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.300558 (E_RNA) where: Base-Base interactions energy: -248.807 where: short stacking energy: -110.713 Base-Backbone interact. energy: -0.509 local terms energy: -116.984584 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -360.961828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.961828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.229662 (E_RNA) where: Base-Base interactions energy: -246.370 where: short stacking energy: -105.441 Base-Backbone interact. energy: -0.081 local terms energy: -114.778497 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -35.344 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: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -362.528874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.528874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.933582 (E_RNA) where: Base-Base interactions energy: -250.202 where: short stacking energy: -116.377 Base-Backbone interact. energy: 0.594 local terms energy: -113.325152 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -350.826636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.826636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.097165 (E_RNA) where: Base-Base interactions energy: -243.792 where: short stacking energy: -101.548 Base-Backbone interact. energy: -0.120 local terms energy: -107.184885 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -349.792133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.792133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.380957 (E_RNA) where: Base-Base interactions energy: -240.184 where: short stacking energy: -112.499 Base-Backbone interact. energy: 0.310 local terms energy: -110.507443 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -32.691 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: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -314.848358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.848358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.980913 (E_RNA) where: Base-Base interactions energy: -203.167 where: short stacking energy: -82.361 Base-Backbone interact. energy: -0.822 local terms energy: -110.992537 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -327.263154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.263154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.520820 (E_RNA) where: Base-Base interactions energy: -227.547 where: short stacking energy: -97.870 Base-Backbone interact. energy: -0.494 local terms energy: -99.479740 where: bonds (distance) C4'-P energy: -9.731 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -30.711 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: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -391.938789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.938789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.140709 (E_RNA) where: Base-Base interactions energy: -264.318 where: short stacking energy: -115.589 Base-Backbone interact. energy: -0.002 local terms energy: -127.820612 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -392.337195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.337195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.346799 (E_RNA) where: Base-Base interactions energy: -263.635 where: short stacking energy: -117.738 Base-Backbone interact. energy: -0.001 local terms energy: -128.710426 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -375.744249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.744249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.982943 (E_RNA) where: Base-Base interactions energy: -257.712 where: short stacking energy: -118.566 Base-Backbone interact. energy: -0.013 local terms energy: -118.258176 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -37.833 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: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -377.602520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.602520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.617635 (E_RNA) where: Base-Base interactions energy: -260.313 where: short stacking energy: -115.756 Base-Backbone interact. energy: -0.143 local terms energy: -117.161312 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -369.922262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.922262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.201149 (E_RNA) where: Base-Base interactions energy: -251.245 where: short stacking energy: -118.162 Base-Backbone interact. energy: -0.003 local terms energy: -118.952592 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -37.045 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: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -346.068985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.068985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.512228 (E_RNA) where: Base-Base interactions energy: -242.460 where: short stacking energy: -104.180 Base-Backbone interact. energy: -0.294 local terms energy: -103.758030 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -33.382 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: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -328.567543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.567543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.788924 (E_RNA) where: Base-Base interactions energy: -231.263 where: short stacking energy: -94.731 Base-Backbone interact. energy: -0.053 local terms energy: -97.473089 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -345.995516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.995516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.055879 (E_RNA) where: Base-Base interactions energy: -235.977 where: short stacking energy: -102.507 Base-Backbone interact. energy: -0.002 local terms energy: -110.076498 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -34.284 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: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -335.534752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.534752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.695642 (E_RNA) where: Base-Base interactions energy: -225.798 where: short stacking energy: -91.185 Base-Backbone interact. energy: -0.017 local terms energy: -109.880621 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -35.004 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: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -324.790782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.790782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.073169 (E_RNA) where: Base-Base interactions energy: -225.706 where: short stacking energy: -92.681 Base-Backbone interact. energy: 0.403 local terms energy: -99.770399 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -391.498980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.498980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.743557 (E_RNA) where: Base-Base interactions energy: -260.239 where: short stacking energy: -118.879 Base-Backbone interact. energy: -1.190 local terms energy: -130.314384 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -383.553433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.553433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.778312 (E_RNA) where: Base-Base interactions energy: -262.685 where: short stacking energy: -119.505 Base-Backbone interact. energy: -0.123 local terms energy: -120.971079 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -34.485 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: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -376.260236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.260236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.593977 (E_RNA) where: Base-Base interactions energy: -254.296 where: short stacking energy: -113.407 Base-Backbone interact. energy: -0.005 local terms energy: -122.293287 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -367.082515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.082515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.331988 (E_RNA) where: Base-Base interactions energy: -257.591 where: short stacking energy: -109.004 Base-Backbone interact. energy: -0.286 local terms energy: -109.454977 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -33.672 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: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -371.124777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.124777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.155347 (E_RNA) where: Base-Base interactions energy: -249.472 where: short stacking energy: -105.924 Base-Backbone interact. energy: -0.176 local terms energy: -121.506892 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -360.549229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.549229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.614078 (E_RNA) where: Base-Base interactions energy: -249.005 where: short stacking energy: -109.262 Base-Backbone interact. energy: -0.296 local terms energy: -111.313870 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -30.336 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: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -354.125894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.125894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.390540 (E_RNA) where: Base-Base interactions energy: -245.569 where: short stacking energy: -107.886 Base-Backbone interact. energy: -0.153 local terms energy: -108.668566 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -31.666 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: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -343.890698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.890698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.986676 (E_RNA) where: Base-Base interactions energy: -237.529 where: short stacking energy: -102.509 Base-Backbone interact. energy: -0.062 local terms energy: -106.396520 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -27.569 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: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -333.985043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.985043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.224964 (E_RNA) where: Base-Base interactions energy: -234.509 where: short stacking energy: -103.015 Base-Backbone interact. energy: -0.003 local terms energy: -99.712504 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -326.174384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.174384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.517626 (E_RNA) where: Base-Base interactions energy: -215.494 where: short stacking energy: -94.552 Base-Backbone interact. energy: -0.249 local terms energy: -110.774701 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -29.957 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: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -390.338709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.338709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.414486 (E_RNA) where: Base-Base interactions energy: -273.609 where: short stacking energy: -124.316 Base-Backbone interact. energy: -0.004 local terms energy: -116.801396 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -390.785008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.785008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.126916 (E_RNA) where: Base-Base interactions energy: -259.614 where: short stacking energy: -116.630 Base-Backbone interact. energy: -0.003 local terms energy: -131.510409 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -385.225582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.225582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.355870 (E_RNA) where: Base-Base interactions energy: -266.006 where: short stacking energy: -123.869 Base-Backbone interact. energy: -0.006 local terms energy: -119.344109 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -371.592038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.592038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.766439 (E_RNA) where: Base-Base interactions energy: -255.954 where: short stacking energy: -114.139 Base-Backbone interact. energy: 0.238 local terms energy: -116.050042 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -363.399377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.399377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.559520 (E_RNA) where: Base-Base interactions energy: -259.216 where: short stacking energy: -114.854 Base-Backbone interact. energy: -0.012 local terms energy: -104.331259 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -36.555 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: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -352.749370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.749370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.334311 (E_RNA) where: Base-Base interactions energy: -236.469 where: short stacking energy: -104.256 Base-Backbone interact. energy: -0.077 local terms energy: -116.788445 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -34.138 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: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -353.416928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.416928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.703776 (E_RNA) where: Base-Base interactions energy: -233.752 where: short stacking energy: -108.557 Base-Backbone interact. energy: -0.062 local terms energy: -119.889440 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -31.658 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: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -335.869279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.869279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.965004 (E_RNA) where: Base-Base interactions energy: -223.405 where: short stacking energy: -92.077 Base-Backbone interact. energy: -0.490 local terms energy: -112.069687 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -32.006 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: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -340.523117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.523117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.592684 (E_RNA) where: Base-Base interactions energy: -230.617 where: short stacking energy: -105.274 Base-Backbone interact. energy: -0.182 local terms energy: -109.794280 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -325.548623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.548623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.848522 (E_RNA) where: Base-Base interactions energy: -219.083 where: short stacking energy: -89.548 Base-Backbone interact. energy: -0.138 local terms energy: -106.627523 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -29.539 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: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -399.880880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.880880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.937033 (E_RNA) where: Base-Base interactions energy: -272.440 where: short stacking energy: -118.686 Base-Backbone interact. energy: -0.140 local terms energy: -127.357258 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -392.592680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.592680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.649911 (E_RNA) where: Base-Base interactions energy: -269.734 where: short stacking energy: -123.835 Base-Backbone interact. energy: -0.017 local terms energy: -122.899005 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -381.556512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.556512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.787547 (E_RNA) where: Base-Base interactions energy: -263.665 where: short stacking energy: -120.301 Base-Backbone interact. energy: -0.510 local terms energy: -117.612382 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -372.137056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.137056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.351285 (E_RNA) where: Base-Base interactions energy: -251.020 where: short stacking energy: -112.606 Base-Backbone interact. energy: -0.019 local terms energy: -121.312153 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -367.912752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.912752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.072305 (E_RNA) where: Base-Base interactions energy: -243.563 where: short stacking energy: -103.773 Base-Backbone interact. energy: -0.163 local terms energy: -124.345649 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -37.317 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: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -360.719977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.719977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.114534 (E_RNA) where: Base-Base interactions energy: -248.692 where: short stacking energy: -110.317 Base-Backbone interact. energy: -0.193 local terms energy: -112.229383 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -35.819 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: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -338.323543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.323543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.774712 (E_RNA) where: Base-Base interactions energy: -227.787 where: short stacking energy: -103.293 Base-Backbone interact. energy: -0.338 local terms energy: -110.649669 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -29.059 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: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -355.657044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.657044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.784044 (E_RNA) where: Base-Base interactions energy: -238.026 where: short stacking energy: -105.005 Base-Backbone interact. energy: -0.291 local terms energy: -117.466978 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -30.850 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: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -325.411653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.411653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.576401 (E_RNA) where: Base-Base interactions energy: -227.491 where: short stacking energy: -102.930 Base-Backbone interact. energy: -0.031 local terms energy: -98.054126 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -10.069 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -319.037355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.037355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.847506 (E_RNA) where: Base-Base interactions energy: -216.925 where: short stacking energy: -93.433 Base-Backbone interact. energy: -0.112 local terms energy: -102.810657 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -31.453 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: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -397.000640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.000640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.053165 (E_RNA) where: Base-Base interactions energy: -270.267 where: short stacking energy: -123.061 Base-Backbone interact. energy: -0.026 local terms energy: -126.759982 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -394.033964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.033964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.083545 (E_RNA) where: Base-Base interactions energy: -268.103 where: short stacking energy: -123.817 Base-Backbone interact. energy: -0.015 local terms energy: -125.965911 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -375.256415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.256415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.321687 (E_RNA) where: Base-Base interactions energy: -258.369 where: short stacking energy: -123.746 Base-Backbone interact. energy: -0.024 local terms energy: -116.929100 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -35.024 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: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -365.182571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.182571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.242017 (E_RNA) where: Base-Base interactions energy: -246.500 where: short stacking energy: -106.805 Base-Backbone interact. energy: -0.170 local terms energy: -118.572293 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -370.293040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.293040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.366432 (E_RNA) where: Base-Base interactions energy: -246.095 where: short stacking energy: -113.397 Base-Backbone interact. energy: -0.017 local terms energy: -124.254265 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -37.253 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: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -354.057209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.057209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.310696 (E_RNA) where: Base-Base interactions energy: -240.368 where: short stacking energy: -100.707 Base-Backbone interact. energy: -0.014 local terms energy: -113.929275 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -347.243493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.243493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.454259 (E_RNA) where: Base-Base interactions energy: -237.601 where: short stacking energy: -104.025 Base-Backbone interact. energy: -0.064 local terms energy: -109.788767 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -328.989576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.989576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.288528 (E_RNA) where: Base-Base interactions energy: -221.262 where: short stacking energy: -91.350 Base-Backbone interact. energy: -0.364 local terms energy: -107.662894 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -31.162 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: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -325.338127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.338127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.634961 (E_RNA) where: Base-Base interactions energy: -233.749 where: short stacking energy: -93.219 Base-Backbone interact. energy: -0.016 local terms energy: -91.870405 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -308.359095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.359095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.593657 (E_RNA) where: Base-Base interactions energy: -223.471 where: short stacking energy: -90.548 Base-Backbone interact. energy: -0.645 local terms energy: -84.477114 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -398.900361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.900361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.063304 (E_RNA) where: Base-Base interactions energy: -269.620 where: short stacking energy: -122.813 Base-Backbone interact. energy: -0.005 local terms energy: -129.438800 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -388.969955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.969955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.710345 (E_RNA) where: Base-Base interactions energy: -261.420 where: short stacking energy: -120.933 Base-Backbone interact. energy: -0.001 local terms energy: -128.288923 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -388.433339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.433339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.574124 (E_RNA) where: Base-Base interactions energy: -263.334 where: short stacking energy: -120.469 Base-Backbone interact. energy: -0.984 local terms energy: -124.255622 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -37.958 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: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -382.356810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.356810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.459373 (E_RNA) where: Base-Base interactions energy: -259.181 where: short stacking energy: -114.202 Base-Backbone interact. energy: -0.044 local terms energy: -123.233540 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -368.377532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.377532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.782006 (E_RNA) where: Base-Base interactions energy: -246.421 where: short stacking energy: -109.331 Base-Backbone interact. energy: -0.128 local terms energy: -122.233015 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -354.709716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.709716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.996833 (E_RNA) where: Base-Base interactions energy: -248.032 where: short stacking energy: -112.543 Base-Backbone interact. energy: -0.283 local terms energy: -106.681449 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -340.534007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.534007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.861768 (E_RNA) where: Base-Base interactions energy: -229.168 where: short stacking energy: -98.906 Base-Backbone interact. energy: -0.002 local terms energy: -111.692380 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -342.616307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.616307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.115121 (E_RNA) where: Base-Base interactions energy: -242.069 where: short stacking energy: -107.723 Base-Backbone interact. energy: 0.206 local terms energy: -101.252690 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -33.816 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: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -336.755068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.755068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.289229 (E_RNA) where: Base-Base interactions energy: -241.469 where: short stacking energy: -107.216 Base-Backbone interact. energy: -1.841 local terms energy: -93.979709 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -29.940 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: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -303.234622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.234622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.372457 (E_RNA) where: Base-Base interactions energy: -212.103 where: short stacking energy: -84.619 Base-Backbone interact. energy: -0.107 local terms energy: -91.161866 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -25.188 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: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -395.365204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.365204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.498402 (E_RNA) where: Base-Base interactions energy: -268.400 where: short stacking energy: -128.363 Base-Backbone interact. energy: -0.493 local terms energy: -126.604705 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -383.002430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.002430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.131767 (E_RNA) where: Base-Base interactions energy: -259.912 where: short stacking energy: -121.269 Base-Backbone interact. energy: -0.012 local terms energy: -123.207701 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -380.332517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.332517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.522202 (E_RNA) where: Base-Base interactions energy: -266.038 where: short stacking energy: -110.310 Base-Backbone interact. energy: -3.523 local terms energy: -110.960781 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -36.052 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: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -376.974613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.974613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.111335 (E_RNA) where: Base-Base interactions energy: -259.214 where: short stacking energy: -114.533 Base-Backbone interact. energy: -0.016 local terms energy: -117.881251 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -363.645748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.645748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.467165 (E_RNA) where: Base-Base interactions energy: -256.677 where: short stacking energy: -113.123 Base-Backbone interact. energy: -1.978 local terms energy: -105.812158 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -356.685968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.685968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.760540 (E_RNA) where: Base-Base interactions energy: -244.645 where: short stacking energy: -111.086 Base-Backbone interact. energy: 0.157 local terms energy: -112.272808 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -345.336597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.336597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.839435 (E_RNA) where: Base-Base interactions energy: -236.882 where: short stacking energy: -106.961 Base-Backbone interact. energy: 0.101 local terms energy: -109.057869 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -324.530954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.530954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.902847 (E_RNA) where: Base-Base interactions energy: -222.708 where: short stacking energy: -90.644 Base-Backbone interact. energy: -0.295 local terms energy: -101.900338 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -25.982 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: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -333.892521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.892521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.345084 (E_RNA) where: Base-Base interactions energy: -231.230 where: short stacking energy: -95.374 Base-Backbone interact. energy: -0.002 local terms energy: -103.113221 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -28.874 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: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -321.159866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.159866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.519471 (E_RNA) where: Base-Base interactions energy: -215.846 where: short stacking energy: -96.764 Base-Backbone interact. energy: -0.001 local terms energy: -105.671933 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -399.682243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.682243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.707498 (E_RNA) where: Base-Base interactions energy: -272.638 where: short stacking energy: -124.287 Base-Backbone interact. energy: -0.002 local terms energy: -127.066987 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -37.864 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: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -374.725608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.725608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.732141 (E_RNA) where: Base-Base interactions energy: -264.810 where: short stacking energy: -113.532 Base-Backbone interact. energy: -0.013 local terms energy: -109.909608 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -381.035933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.035933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.088338 (E_RNA) where: Base-Base interactions energy: -262.525 where: short stacking energy: -118.812 Base-Backbone interact. energy: -0.571 local terms energy: -117.991991 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -371.733539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.733539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.251856 (E_RNA) where: Base-Base interactions energy: -256.962 where: short stacking energy: -114.637 Base-Backbone interact. energy: -0.042 local terms energy: -115.247848 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -368.482534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.482534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.646322 (E_RNA) where: Base-Base interactions energy: -257.956 where: short stacking energy: -112.250 Base-Backbone interact. energy: -0.019 local terms energy: -110.671922 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -353.754508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.754508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.812572 (E_RNA) where: Base-Base interactions energy: -239.909 where: short stacking energy: -102.303 Base-Backbone interact. energy: -0.186 local terms energy: -113.717484 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -31.703 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -356.203283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.203283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.496662 (E_RNA) where: Base-Base interactions energy: -253.214 where: short stacking energy: -111.550 Base-Backbone interact. energy: -1.106 local terms energy: -102.177043 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -318.905928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.905928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.469126 (E_RNA) where: Base-Base interactions energy: -218.612 where: short stacking energy: -96.096 Base-Backbone interact. energy: -0.069 local terms energy: -100.788308 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -332.099726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.099726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.387983 (E_RNA) where: Base-Base interactions energy: -224.614 where: short stacking energy: -103.336 Base-Backbone interact. energy: -0.119 local terms energy: -107.654261 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -315.352987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.352987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.847224 (E_RNA) where: Base-Base interactions energy: -220.980 where: short stacking energy: -99.926 Base-Backbone interact. energy: -0.772 local terms energy: -94.095438 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -29.986 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: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -384.939290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.939290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.421171 (E_RNA) where: Base-Base interactions energy: -259.227 where: short stacking energy: -113.677 Base-Backbone interact. energy: -0.570 local terms energy: -125.624238 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -33.539 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: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -372.427923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.427923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.874159 (E_RNA) where: Base-Base interactions energy: -247.118 where: short stacking energy: -112.676 Base-Backbone interact. energy: -0.059 local terms energy: -125.697369 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -33.650 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: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -372.302458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.302458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.584525 (E_RNA) where: Base-Base interactions energy: -256.688 where: short stacking energy: -118.033 Base-Backbone interact. energy: -1.108 local terms energy: -114.789056 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -365.375434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.375434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.561779 (E_RNA) where: Base-Base interactions energy: -255.925 where: short stacking energy: -114.500 Base-Backbone interact. energy: -0.003 local terms energy: -109.634079 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -33.605 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: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -354.209584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.209584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.369276 (E_RNA) where: Base-Base interactions energy: -240.834 where: short stacking energy: -109.113 Base-Backbone interact. energy: -0.597 local terms energy: -112.938854 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -34.161 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: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -348.376322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.376322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.462902 (E_RNA) where: Base-Base interactions energy: -238.950 where: short stacking energy: -104.467 Base-Backbone interact. energy: -0.112 local terms energy: -109.400988 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -345.953316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.953316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.447803 (E_RNA) where: Base-Base interactions energy: -238.151 where: short stacking energy: -107.602 Base-Backbone interact. energy: -0.172 local terms energy: -108.124418 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -31.509 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: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -343.334952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.334952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.523770 (E_RNA) where: Base-Base interactions energy: -229.044 where: short stacking energy: -98.484 Base-Backbone interact. energy: -0.006 local terms energy: -114.473489 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -334.636359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.636359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.743448 (E_RNA) where: Base-Base interactions energy: -237.501 where: short stacking energy: -104.939 Base-Backbone interact. energy: -0.994 local terms energy: -96.248793 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -325.846958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.846958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.806382 (E_RNA) where: Base-Base interactions energy: -230.019 where: short stacking energy: -107.522 Base-Backbone interact. energy: -0.013 local terms energy: -96.774896 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -30.430 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: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -382.849872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.849872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.101896 (E_RNA) where: Base-Base interactions energy: -261.152 where: short stacking energy: -114.945 Base-Backbone interact. energy: -0.122 local terms energy: -121.827672 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -33.939 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: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -369.071466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.071466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.450007 (E_RNA) where: Base-Base interactions energy: -260.465 where: short stacking energy: -102.272 Base-Backbone interact. energy: -0.095 local terms energy: -108.890296 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -29.575 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: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -363.256427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.256427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.339296 (E_RNA) where: Base-Base interactions energy: -249.778 where: short stacking energy: -107.227 Base-Backbone interact. energy: -0.711 local terms energy: -112.851112 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -370.429033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.429033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.018899 (E_RNA) where: Base-Base interactions energy: -248.343 where: short stacking energy: -111.627 Base-Backbone interact. energy: -0.822 local terms energy: -121.854026 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -33.585 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: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -367.011719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.011719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.147176 (E_RNA) where: Base-Base interactions energy: -245.198 where: short stacking energy: -116.083 Base-Backbone interact. energy: -0.692 local terms energy: -121.256845 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -359.520219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.520219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.605872 (E_RNA) where: Base-Base interactions energy: -244.619 where: short stacking energy: -104.622 Base-Backbone interact. energy: -0.171 local terms energy: -114.815954 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -343.898856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.898856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.082622 (E_RNA) where: Base-Base interactions energy: -235.438 where: short stacking energy: -102.169 Base-Backbone interact. energy: -1.189 local terms energy: -107.455721 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -343.900697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.900697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.387981 (E_RNA) where: Base-Base interactions energy: -237.473 where: short stacking energy: -108.258 Base-Backbone interact. energy: -0.008 local terms energy: -106.907270 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -32.086 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: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -336.540349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.540349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.932753 (E_RNA) where: Base-Base interactions energy: -225.728 where: short stacking energy: -101.583 Base-Backbone interact. energy: -0.019 local terms energy: -111.185663 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -28.684 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: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -338.576958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.576958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.765195 (E_RNA) where: Base-Base interactions energy: -226.087 where: short stacking energy: -99.202 Base-Backbone interact. energy: -1.065 local terms energy: -111.612375 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -36.634 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: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -381.261966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.261966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.319270 (E_RNA) where: Base-Base interactions energy: -260.157 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.233 local terms energy: -120.929266 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -35.538 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: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -392.395641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.395641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.689114 (E_RNA) where: Base-Base interactions energy: -273.024 where: short stacking energy: -127.031 Base-Backbone interact. energy: -0.164 local terms energy: -119.500608 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -372.112644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.112644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.223574 (E_RNA) where: Base-Base interactions energy: -257.814 where: short stacking energy: -112.330 Base-Backbone interact. energy: -0.098 local terms energy: -114.311610 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -379.060205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.060205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.215131 (E_RNA) where: Base-Base interactions energy: -259.589 where: short stacking energy: -119.143 Base-Backbone interact. energy: -0.003 local terms energy: -119.622301 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -371.164328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.164328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.315983 (E_RNA) where: Base-Base interactions energy: -259.917 where: short stacking energy: -117.151 Base-Backbone interact. energy: -0.022 local terms energy: -111.377635 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -364.664746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.664746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.178577 (E_RNA) where: Base-Base interactions energy: -239.442 where: short stacking energy: -110.243 Base-Backbone interact. energy: -0.521 local terms energy: -125.215090 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -35.914 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: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -350.191258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.191258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.335781 (E_RNA) where: Base-Base interactions energy: -237.895 where: short stacking energy: -103.569 Base-Backbone interact. energy: 0.011 local terms energy: -112.452129 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -334.756435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.756435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.762142 (E_RNA) where: Base-Base interactions energy: -230.147 where: short stacking energy: -97.035 Base-Backbone interact. energy: 0.184 local terms energy: -104.798589 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -335.262564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.262564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.642549 (E_RNA) where: Base-Base interactions energy: -230.782 where: short stacking energy: -97.096 Base-Backbone interact. energy: -0.416 local terms energy: -104.444733 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -346.242943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.242943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.435873 (E_RNA) where: Base-Base interactions energy: -236.282 where: short stacking energy: -107.852 Base-Backbone interact. energy: -0.320 local terms energy: -109.834307 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -34.690 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: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -397.293920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.293920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.635211 (E_RNA) where: Base-Base interactions energy: -268.370 where: short stacking energy: -123.548 Base-Backbone interact. energy: -0.527 local terms energy: -128.737692 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -392.852913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.852913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.155070 (E_RNA) where: Base-Base interactions energy: -265.151 where: short stacking energy: -123.195 Base-Backbone interact. energy: -0.001 local terms energy: -128.002932 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -375.741092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.741092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.963082 (E_RNA) where: Base-Base interactions energy: -256.953 where: short stacking energy: -117.597 Base-Backbone interact. energy: -0.108 local terms energy: -118.902166 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -378.428669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.428669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.032312 (E_RNA) where: Base-Base interactions energy: -268.116 where: short stacking energy: -114.070 Base-Backbone interact. energy: 0.387 local terms energy: -111.302508 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -6.209 tors. eta vs tors. theta energy: -36.759 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: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -377.975302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.975302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.078877 (E_RNA) where: Base-Base interactions energy: -264.740 where: short stacking energy: -120.190 Base-Backbone interact. energy: -0.158 local terms energy: -113.181303 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -36.779 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: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -359.755148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.755148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.779501 (E_RNA) where: Base-Base interactions energy: -243.819 where: short stacking energy: -105.223 Base-Backbone interact. energy: -0.637 local terms energy: -115.323268 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -342.450099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.450099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.993998 (E_RNA) where: Base-Base interactions energy: -243.083 where: short stacking energy: -114.563 Base-Backbone interact. energy: -0.042 local terms energy: -99.869015 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -34.726 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: 391 Temperature: 1.250000 Total energy: -347.752143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.752143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.001385 (E_RNA) where: Base-Base interactions energy: -241.094 where: short stacking energy: -106.329 Base-Backbone interact. energy: -0.029 local terms energy: -106.879015 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -30.240 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: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -330.863220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.863220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.092288 (E_RNA) where: Base-Base interactions energy: -239.042 where: short stacking energy: -101.053 Base-Backbone interact. energy: -0.491 local terms energy: -91.559265 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -30.980 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: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -315.844381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.844381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.212806 (E_RNA) where: Base-Base interactions energy: -223.594 where: short stacking energy: -93.518 Base-Backbone interact. energy: -0.147 local terms energy: -92.471971 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -403.291972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.291972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.585970 (E_RNA) where: Base-Base interactions energy: -275.624 where: short stacking energy: -120.768 Base-Backbone interact. energy: -0.006 local terms energy: -127.955837 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -35.564 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: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -392.638912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.638912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.733070 (E_RNA) where: Base-Base interactions energy: -269.389 where: short stacking energy: -120.707 Base-Backbone interact. energy: -0.068 local terms energy: -123.275936 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -386.915487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.915487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.932775 (E_RNA) where: Base-Base interactions energy: -262.711 where: short stacking energy: -114.183 Base-Backbone interact. energy: -0.621 local terms energy: -123.600288 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -364.297278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.297278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.487636 (E_RNA) where: Base-Base interactions energy: -241.981 where: short stacking energy: -110.649 Base-Backbone interact. energy: -0.048 local terms energy: -122.458080 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -35.086 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: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -353.990172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.990172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.648631 (E_RNA) where: Base-Base interactions energy: -244.694 where: short stacking energy: -108.459 Base-Backbone interact. energy: 1.418 local terms energy: -111.372909 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -32.798 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: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -354.489738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.489738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.638155 (E_RNA) where: Base-Base interactions energy: -244.140 where: short stacking energy: -104.249 Base-Backbone interact. energy: -0.241 local terms energy: -110.257884 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -342.038097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.038097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.156091 (E_RNA) where: Base-Base interactions energy: -232.230 where: short stacking energy: -96.924 Base-Backbone interact. energy: -0.010 local terms energy: -109.915775 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -348.851690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.851690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.998166 (E_RNA) where: Base-Base interactions energy: -241.216 where: short stacking energy: -106.535 Base-Backbone interact. energy: -0.961 local terms energy: -106.821008 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -33.819 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: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -316.504728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.504728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.098647 (E_RNA) where: Base-Base interactions energy: -221.125 where: short stacking energy: -95.084 Base-Backbone interact. energy: -0.153 local terms energy: -95.820955 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -25.880 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: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -316.453706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.453706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.305711 (E_RNA) where: Base-Base interactions energy: -212.403 where: short stacking energy: -89.052 Base-Backbone interact. energy: 1.079 local terms energy: -105.981806 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -28.333 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: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -387.172800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.172800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.302937 (E_RNA) where: Base-Base interactions energy: -274.944 where: short stacking energy: -118.714 Base-Backbone interact. energy: -0.076 local terms energy: -112.282759 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -387.696429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.696429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.892859 (E_RNA) where: Base-Base interactions energy: -260.129 where: short stacking energy: -116.296 Base-Backbone interact. energy: -0.558 local terms energy: -127.205146 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -377.005187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.005187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.400566 (E_RNA) where: Base-Base interactions energy: -257.104 where: short stacking energy: -116.900 Base-Backbone interact. energy: -0.924 local terms energy: -119.372322 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -381.167310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.167310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.496679 (E_RNA) where: Base-Base interactions energy: -263.647 where: short stacking energy: -117.289 Base-Backbone interact. energy: -0.006 local terms energy: -117.843164 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -30.819 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -363.789202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.789202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.918986 (E_RNA) where: Base-Base interactions energy: -248.884 where: short stacking energy: -110.274 Base-Backbone interact. energy: 0.227 local terms energy: -115.262238 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -33.514 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: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -355.642071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.642071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.105891 (E_RNA) where: Base-Base interactions energy: -234.253 where: short stacking energy: -104.875 Base-Backbone interact. energy: 0.142 local terms energy: -121.995575 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -32.475 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: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -335.099172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.099172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.355062 (E_RNA) where: Base-Base interactions energy: -234.169 where: short stacking energy: -104.658 Base-Backbone interact. energy: -0.317 local terms energy: -100.869186 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -10.673 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -31.095 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: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -341.130264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.130264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.180833 (E_RNA) where: Base-Base interactions energy: -238.525 where: short stacking energy: -101.710 Base-Backbone interact. energy: -0.056 local terms energy: -102.599529 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -34.540 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: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -324.629607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.629607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.908770 (E_RNA) where: Base-Base interactions energy: -220.217 where: short stacking energy: -105.196 Base-Backbone interact. energy: -0.212 local terms energy: -104.480714 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -34.156 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: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -323.379982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.379982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.767513 (E_RNA) where: Base-Base interactions energy: -228.520 where: short stacking energy: -99.468 Base-Backbone interact. energy: -0.158 local terms energy: -95.089845 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -32.076 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: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -388.548347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.548347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.667341 (E_RNA) where: Base-Base interactions energy: -265.148 where: short stacking energy: -112.606 Base-Backbone interact. energy: 0.517 local terms energy: -124.036555 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -34.043 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: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -386.075233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.075233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.210963 (E_RNA) where: Base-Base interactions energy: -262.744 where: short stacking energy: -122.638 Base-Backbone interact. energy: -0.314 local terms energy: -123.152635 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -360.752180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.752180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.178146 (E_RNA) where: Base-Base interactions energy: -238.690 where: short stacking energy: -109.788 Base-Backbone interact. energy: -0.020 local terms energy: -122.467708 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -35.741 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: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -379.265622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.265622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.366678 (E_RNA) where: Base-Base interactions energy: -253.288 where: short stacking energy: -118.196 Base-Backbone interact. energy: -0.042 local terms energy: -126.037166 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -367.424525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.424525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.534908 (E_RNA) where: Base-Base interactions energy: -246.650 where: short stacking energy: -102.436 Base-Backbone interact. energy: -0.790 local terms energy: -120.095469 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -33.500 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: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -357.888641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.888641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.331817 (E_RNA) where: Base-Base interactions energy: -238.186 where: short stacking energy: -107.021 Base-Backbone interact. energy: -0.006 local terms energy: -120.139622 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -34.928 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: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -341.064202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.064202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.812517 (E_RNA) where: Base-Base interactions energy: -231.896 where: short stacking energy: -96.803 Base-Backbone interact. energy: -0.440 local terms energy: -109.475882 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -30.982 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: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -336.424137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.424137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.976839 (E_RNA) where: Base-Base interactions energy: -228.049 where: short stacking energy: -102.486 Base-Backbone interact. energy: -0.020 local terms energy: -108.907323 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -31.051 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: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -326.041735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.041735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.309111 (E_RNA) where: Base-Base interactions energy: -237.192 where: short stacking energy: -99.119 Base-Backbone interact. energy: -0.089 local terms energy: -89.028022 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -4.989 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -33.150 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: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -310.511444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.511444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.901072 (E_RNA) where: Base-Base interactions energy: -212.499 where: short stacking energy: -92.921 Base-Backbone interact. energy: 2.863 local terms energy: -102.264703 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -399.397884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.397884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.557075 (E_RNA) where: Base-Base interactions energy: -279.922 where: short stacking energy: -124.948 Base-Backbone interact. energy: -0.047 local terms energy: -119.587607 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -387.466709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.466709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.763762 (E_RNA) where: Base-Base interactions energy: -260.589 where: short stacking energy: -119.343 Base-Backbone interact. energy: -0.593 local terms energy: -126.581599 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -39.332 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: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -391.839439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.839439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.885115 (E_RNA) where: Base-Base interactions energy: -258.400 where: short stacking energy: -120.899 Base-Backbone interact. energy: -0.003 local terms energy: -133.481657 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -375.044436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.044436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.128259 (E_RNA) where: Base-Base interactions energy: -251.471 where: short stacking energy: -112.790 Base-Backbone interact. energy: -0.043 local terms energy: -123.614568 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -33.234 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: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -367.675134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.675134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.128145 (E_RNA) where: Base-Base interactions energy: -249.509 where: short stacking energy: -110.286 Base-Backbone interact. energy: -0.595 local terms energy: -118.023872 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -352.038548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.038548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.186087 (E_RNA) where: Base-Base interactions energy: -236.849 where: short stacking energy: -106.677 Base-Backbone interact. energy: -0.187 local terms energy: -115.149801 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -348.157363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.157363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.352009 (E_RNA) where: Base-Base interactions energy: -236.364 where: short stacking energy: -102.700 Base-Backbone interact. energy: -0.839 local terms energy: -111.149290 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -30.146 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: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -333.332793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.332793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.614719 (E_RNA) where: Base-Base interactions energy: -223.059 where: short stacking energy: -95.950 Base-Backbone interact. energy: -0.016 local terms energy: -110.540252 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -32.896 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: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -334.001838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.001838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.724900 (E_RNA) where: Base-Base interactions energy: -229.181 where: short stacking energy: -103.073 Base-Backbone interact. energy: -0.124 local terms energy: -105.419726 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -29.121 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: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -314.440570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.440570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.098215 (E_RNA) where: Base-Base interactions energy: -221.417 where: short stacking energy: -92.653 Base-Backbone interact. energy: -0.341 local terms energy: -93.340386 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -29.054 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: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -383.333817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.333817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.336207 (E_RNA) where: Base-Base interactions energy: -270.349 where: short stacking energy: -114.242 Base-Backbone interact. energy: -0.285 local terms energy: -112.702140 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -389.957314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.957314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.126807 (E_RNA) where: Base-Base interactions energy: -271.400 where: short stacking energy: -121.300 Base-Backbone interact. energy: -0.003 local terms energy: -118.723819 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -34.811 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: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -372.229691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.229691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.315664 (E_RNA) where: Base-Base interactions energy: -242.232 where: short stacking energy: -113.163 Base-Backbone interact. energy: -0.481 local terms energy: -130.602379 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -369.144617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.144617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.376733 (E_RNA) where: Base-Base interactions energy: -254.952 where: short stacking energy: -115.675 Base-Backbone interact. energy: -0.044 local terms energy: -114.380640 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -34.280 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: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -365.831573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.831573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.900741 (E_RNA) where: Base-Base interactions energy: -253.481 where: short stacking energy: -104.641 Base-Backbone interact. energy: -0.050 local terms energy: -112.370129 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -34.575 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: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -362.512779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.512779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.708192 (E_RNA) where: Base-Base interactions energy: -253.960 where: short stacking energy: -111.256 Base-Backbone interact. energy: 0.068 local terms energy: -108.816154 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -356.401010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.401010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.092296 (E_RNA) where: Base-Base interactions energy: -240.119 where: short stacking energy: -104.799 Base-Backbone interact. energy: -0.845 local terms energy: -116.128593 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -342.554044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.554044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.554044 (E_RNA) where: Base-Base interactions energy: -243.267 where: short stacking energy: -108.211 Base-Backbone interact. energy: 0.166 local terms energy: -99.452940 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -337.705753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.705753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.333923 (E_RNA) where: Base-Base interactions energy: -234.661 where: short stacking energy: -103.806 Base-Backbone interact. energy: -0.004 local terms energy: -103.669228 where: bonds (distance) C4'-P energy: -10.917 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -33.560 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: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -328.635974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.635974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.761939 (E_RNA) where: Base-Base interactions energy: -235.421 where: short stacking energy: -100.306 Base-Backbone interact. energy: -0.385 local terms energy: -92.956614 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -30.519 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: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -391.893433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.893433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.904739 (E_RNA) where: Base-Base interactions energy: -264.914 where: short stacking energy: -116.645 Base-Backbone interact. energy: -0.568 local terms energy: -126.423198 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -35.589 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: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -390.460096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.460096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.765749 (E_RNA) where: Base-Base interactions energy: -271.198 where: short stacking energy: -120.511 Base-Backbone interact. energy: -0.747 local terms energy: -118.821043 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -33.302 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: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -375.727210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.727210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.816027 (E_RNA) where: Base-Base interactions energy: -258.433 where: short stacking energy: -111.523 Base-Backbone interact. energy: 1.234 local terms energy: -118.617247 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -32.164 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: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -355.256083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.256083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.377141 (E_RNA) where: Base-Base interactions energy: -243.731 where: short stacking energy: -107.194 Base-Backbone interact. energy: -0.045 local terms energy: -111.601676 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -31.852 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: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -362.503281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.503281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.820713 (E_RNA) where: Base-Base interactions energy: -247.922 where: short stacking energy: -108.873 Base-Backbone interact. energy: -0.296 local terms energy: -114.602587 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -349.215324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.215324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.312325 (E_RNA) where: Base-Base interactions energy: -249.988 where: short stacking energy: -105.904 Base-Backbone interact. energy: -0.002 local terms energy: -99.322381 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -347.010214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.010214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.246611 (E_RNA) where: Base-Base interactions energy: -233.705 where: short stacking energy: -104.469 Base-Backbone interact. energy: -0.437 local terms energy: -113.104547 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -317.672852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.672852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.150514 (E_RNA) where: Base-Base interactions energy: -221.493 where: short stacking energy: -92.206 Base-Backbone interact. energy: 1.113 local terms energy: -97.769911 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -26.791 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: 397 Temperature: 1.300000 Total energy: -341.012204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.012204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.394652 (E_RNA) where: Base-Base interactions energy: -233.158 where: short stacking energy: -103.109 Base-Backbone interact. energy: -0.103 local terms energy: -108.133755 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -32.179 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: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -309.372575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.372575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.068993 (E_RNA) where: Base-Base interactions energy: -212.326 where: short stacking energy: -90.700 Base-Backbone interact. energy: -0.002 local terms energy: -97.740852 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -28.280 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: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -395.416101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.416101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.496049 (E_RNA) where: Base-Base interactions energy: -272.405 where: short stacking energy: -129.496 Base-Backbone interact. energy: -0.261 local terms energy: -122.830192 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -375.229287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.229287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.430103 (E_RNA) where: Base-Base interactions energy: -253.094 where: short stacking energy: -108.557 Base-Backbone interact. energy: -0.057 local terms energy: -122.278921 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -31.278 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: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -381.523178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.523178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.769343 (E_RNA) where: Base-Base interactions energy: -256.591 where: short stacking energy: -119.100 Base-Backbone interact. energy: 0.225 local terms energy: -125.403316 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -363.865465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.865465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.107033 (E_RNA) where: Base-Base interactions energy: -240.219 where: short stacking energy: -103.334 Base-Backbone interact. energy: -0.212 local terms energy: -123.676141 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -367.544334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.544334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.868297 (E_RNA) where: Base-Base interactions energy: -242.717 where: short stacking energy: -106.076 Base-Backbone interact. energy: -1.559 local terms energy: -123.592424 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -348.675073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.675073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.202168 (E_RNA) where: Base-Base interactions energy: -243.511 where: short stacking energy: -111.326 Base-Backbone interact. energy: -0.006 local terms energy: -105.685553 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -32.460 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: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -339.103223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.103223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.679887 (E_RNA) where: Base-Base interactions energy: -232.532 where: short stacking energy: -102.501 Base-Backbone interact. energy: -0.376 local terms energy: -106.771664 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -31.489 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -335.064964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.064964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.545952 (E_RNA) where: Base-Base interactions energy: -227.261 where: short stacking energy: -97.089 Base-Backbone interact. energy: 0.204 local terms energy: -108.488375 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -31.677 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: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -315.963136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.963136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.055899 (E_RNA) where: Base-Base interactions energy: -222.791 where: short stacking energy: -89.456 Base-Backbone interact. energy: 1.758 local terms energy: -95.022753 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -315.756980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.756980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.592248 (E_RNA) where: Base-Base interactions energy: -214.380 where: short stacking energy: -91.907 Base-Backbone interact. energy: -0.638 local terms energy: -101.573936 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -30.391 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: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -386.053007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.053007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.368129 (E_RNA) where: Base-Base interactions energy: -254.895 where: short stacking energy: -111.786 Base-Backbone interact. energy: -0.677 local terms energy: -130.796516 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -34.927 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: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -399.375849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.375849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.633536 (E_RNA) where: Base-Base interactions energy: -268.644 where: short stacking energy: -118.103 Base-Backbone interact. energy: -1.642 local terms energy: -129.348216 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -370.809653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.809653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.862166 (E_RNA) where: Base-Base interactions energy: -260.937 where: short stacking energy: -111.514 Base-Backbone interact. energy: -0.024 local terms energy: -109.901218 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -378.870263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.870263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.274392 (E_RNA) where: Base-Base interactions energy: -261.572 where: short stacking energy: -120.061 Base-Backbone interact. energy: -0.003 local terms energy: -117.699747 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -35.597 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: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -370.365925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.365925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.637701 (E_RNA) where: Base-Base interactions energy: -254.312 where: short stacking energy: -110.269 Base-Backbone interact. energy: -0.008 local terms energy: -116.318382 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -361.788574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.788574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.914313 (E_RNA) where: Base-Base interactions energy: -236.643 where: short stacking energy: -101.427 Base-Backbone interact. energy: -0.706 local terms energy: -124.565079 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -344.338273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.338273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.965774 (E_RNA) where: Base-Base interactions energy: -234.846 where: short stacking energy: -102.658 Base-Backbone interact. energy: -0.005 local terms energy: -110.115019 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -30.127 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: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -336.776422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.776422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.077726 (E_RNA) where: Base-Base interactions energy: -225.820 where: short stacking energy: -100.366 Base-Backbone interact. energy: -0.362 local terms energy: -110.895930 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -28.539 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: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -336.162642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.162642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.228539 (E_RNA) where: Base-Base interactions energy: -225.240 where: short stacking energy: -90.517 Base-Backbone interact. energy: -0.482 local terms energy: -110.506457 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -29.035 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -318.699417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.699417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.084226 (E_RNA) where: Base-Base interactions energy: -212.198 where: short stacking energy: -92.685 Base-Backbone interact. energy: -0.735 local terms energy: -106.150742 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -28.856 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: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -397.558848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.558848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.777158 (E_RNA) where: Base-Base interactions energy: -274.671 where: short stacking energy: -125.064 Base-Backbone interact. energy: -0.189 local terms energy: -122.916699 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -37.750 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: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -387.028373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.028373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.200659 (E_RNA) where: Base-Base interactions energy: -256.643 where: short stacking energy: -117.844 Base-Backbone interact. energy: -1.418 local terms energy: -129.140147 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -374.271993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.271993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.415508 (E_RNA) where: Base-Base interactions energy: -248.723 where: short stacking energy: -111.114 Base-Backbone interact. energy: -0.017 local terms energy: -125.674926 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -364.408278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.408278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.676917 (E_RNA) where: Base-Base interactions energy: -246.095 where: short stacking energy: -112.450 Base-Backbone interact. energy: -0.120 local terms energy: -118.461373 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -35.763 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: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -361.244127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.244127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.293680 (E_RNA) where: Base-Base interactions energy: -244.133 where: short stacking energy: -107.859 Base-Backbone interact. energy: -0.343 local terms energy: -116.817435 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -364.522099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.522099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.821228 (E_RNA) where: Base-Base interactions energy: -246.970 where: short stacking energy: -106.483 Base-Backbone interact. energy: 0.813 local terms energy: -118.664449 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -32.881 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: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -349.036167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.036167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.134015 (E_RNA) where: Base-Base interactions energy: -239.817 where: short stacking energy: -110.357 Base-Backbone interact. energy: 0.608 local terms energy: -109.925263 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -306.542578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.542578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.886615 (E_RNA) where: Base-Base interactions energy: -216.903 where: short stacking energy: -92.628 Base-Backbone interact. energy: -0.121 local terms energy: -89.862740 where: bonds (distance) C4'-P energy: -9.306 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -323.144246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.144246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.250589 (E_RNA) where: Base-Base interactions energy: -231.304 where: short stacking energy: -96.310 Base-Backbone interact. energy: -1.023 local terms energy: -90.923991 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -9.688 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -330.654691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.654691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.123385 (E_RNA) where: Base-Base interactions energy: -231.342 where: short stacking energy: -105.592 Base-Backbone interact. energy: -0.077 local terms energy: -99.704138 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -32.872 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: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -398.411086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.411086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.499066 (E_RNA) where: Base-Base interactions energy: -269.802 where: short stacking energy: -121.081 Base-Backbone interact. energy: -0.289 local terms energy: -128.407842 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -374.611270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.611270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.798609 (E_RNA) where: Base-Base interactions energy: -255.763 where: short stacking energy: -113.336 Base-Backbone interact. energy: -0.577 local terms energy: -118.458376 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -385.990480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.990480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.174903 (E_RNA) where: Base-Base interactions energy: -258.388 where: short stacking energy: -116.915 Base-Backbone interact. energy: -0.078 local terms energy: -127.708209 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -368.509339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.509339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.674078 (E_RNA) where: Base-Base interactions energy: -253.437 where: short stacking energy: -101.598 Base-Backbone interact. energy: -0.439 local terms energy: -114.798641 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -364.628415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.628415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.775068 (E_RNA) where: Base-Base interactions energy: -256.424 where: short stacking energy: -116.518 Base-Backbone interact. energy: -0.439 local terms energy: -107.911926 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -361.971996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.971996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.123590 (E_RNA) where: Base-Base interactions energy: -246.626 where: short stacking energy: -112.077 Base-Backbone interact. energy: -0.082 local terms energy: -115.415848 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -356.258016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.258016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.364309 (E_RNA) where: Base-Base interactions energy: -247.148 where: short stacking energy: -111.373 Base-Backbone interact. energy: -0.102 local terms energy: -109.114524 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -334.628765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.628765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.948127 (E_RNA) where: Base-Base interactions energy: -240.339 where: short stacking energy: -105.045 Base-Backbone interact. energy: -0.016 local terms energy: -94.593154 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -28.401 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: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -331.181360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.181360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.923597 (E_RNA) where: Base-Base interactions energy: -222.064 where: short stacking energy: -97.939 Base-Backbone interact. energy: -0.129 local terms energy: -109.730337 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -35.451 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: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -330.941137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.941137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.580752 (E_RNA) where: Base-Base interactions energy: -231.708 where: short stacking energy: -105.984 Base-Backbone interact. energy: -0.031 local terms energy: -99.841182 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -33.203 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: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -397.764486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.764486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.860975 (E_RNA) where: Base-Base interactions energy: -263.590 where: short stacking energy: -126.530 Base-Backbone interact. energy: -0.597 local terms energy: -133.673139 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -38.818 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: 402 Temperature: 0.950000 Total energy: -389.146204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.146204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.425317 (E_RNA) where: Base-Base interactions energy: -262.047 where: short stacking energy: -111.469 Base-Backbone interact. energy: -0.714 local terms energy: -126.664664 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -371.532171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.532171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.656302 (E_RNA) where: Base-Base interactions energy: -251.765 where: short stacking energy: -108.613 Base-Backbone interact. energy: -0.696 local terms energy: -119.195209 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -37.236 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: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -377.212205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.212205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.382296 (E_RNA) where: Base-Base interactions energy: -253.757 where: short stacking energy: -108.039 Base-Backbone interact. energy: -0.804 local terms energy: -122.821415 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -32.649 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: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -368.818605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.818605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.041156 (E_RNA) where: Base-Base interactions energy: -255.657 where: short stacking energy: -114.729 Base-Backbone interact. energy: 0.195 local terms energy: -113.579138 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -353.996661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.996661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.188601 (E_RNA) where: Base-Base interactions energy: -239.439 where: short stacking energy: -101.817 Base-Backbone interact. energy: -0.001 local terms energy: -114.747953 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -345.257095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.257095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.502314 (E_RNA) where: Base-Base interactions energy: -241.313 where: short stacking energy: -102.645 Base-Backbone interact. energy: -0.165 local terms energy: -104.023999 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -31.166 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: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -345.934008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.934008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.021499 (E_RNA) where: Base-Base interactions energy: -234.371 where: short stacking energy: -99.510 Base-Backbone interact. energy: -0.404 local terms energy: -111.246246 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -343.832269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.832269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.432519 (E_RNA) where: Base-Base interactions energy: -231.731 where: short stacking energy: -102.520 Base-Backbone interact. energy: -0.231 local terms energy: -112.470440 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -31.379 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: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -311.359291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.359291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.716290 (E_RNA) where: Base-Base interactions energy: -205.499 where: short stacking energy: -78.418 Base-Backbone interact. energy: -0.117 local terms energy: -106.100799 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -30.715 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: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -393.809452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.809452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.897447 (E_RNA) where: Base-Base interactions energy: -266.365 where: short stacking energy: -121.386 Base-Backbone interact. energy: -0.002 local terms energy: -127.530460 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -384.896158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.896158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.437071 (E_RNA) where: Base-Base interactions energy: -256.884 where: short stacking energy: -118.135 Base-Backbone interact. energy: -0.014 local terms energy: -128.539209 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -384.055993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.055993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.272157 (E_RNA) where: Base-Base interactions energy: -265.874 where: short stacking energy: -114.472 Base-Backbone interact. energy: -0.143 local terms energy: -118.255912 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -33.598 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: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -373.790754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.790754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.832508 (E_RNA) where: Base-Base interactions energy: -258.390 where: short stacking energy: -119.976 Base-Backbone interact. energy: -0.574 local terms energy: -114.868635 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -34.364 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: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -358.832218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.832218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.192916 (E_RNA) where: Base-Base interactions energy: -248.113 where: short stacking energy: -106.673 Base-Backbone interact. energy: -0.076 local terms energy: -111.004737 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -32.723 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: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -361.300596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.300596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.332121 (E_RNA) where: Base-Base interactions energy: -247.063 where: short stacking energy: -103.324 Base-Backbone interact. energy: -0.770 local terms energy: -113.499857 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -33.301 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: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -341.674008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.674008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.044890 (E_RNA) where: Base-Base interactions energy: -227.546 where: short stacking energy: -97.575 Base-Backbone interact. energy: -0.800 local terms energy: -113.698946 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -33.734 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: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -342.130856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.130856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.276148 (E_RNA) where: Base-Base interactions energy: -242.431 where: short stacking energy: -96.190 Base-Backbone interact. energy: -0.249 local terms energy: -99.596749 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -336.163310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.163310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.233906 (E_RNA) where: Base-Base interactions energy: -228.126 where: short stacking energy: -102.637 Base-Backbone interact. energy: -0.006 local terms energy: -108.102755 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -304.209241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.209241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.635030 (E_RNA) where: Base-Base interactions energy: -202.752 where: short stacking energy: -88.611 Base-Backbone interact. energy: -1.190 local terms energy: -100.693251 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -24.278 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: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -391.323768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.323768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.547252 (E_RNA) where: Base-Base interactions energy: -270.042 where: short stacking energy: -125.068 Base-Backbone interact. energy: 1.143 local terms energy: -122.647920 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -381.566983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.566983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.577242 (E_RNA) where: Base-Base interactions energy: -259.379 where: short stacking energy: -110.959 Base-Backbone interact. energy: -0.315 local terms energy: -121.883880 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -379.128262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.128262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.160129 (E_RNA) where: Base-Base interactions energy: -249.937 where: short stacking energy: -114.503 Base-Backbone interact. energy: -0.047 local terms energy: -129.176422 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -373.521665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.521665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.666291 (E_RNA) where: Base-Base interactions energy: -253.649 where: short stacking energy: -109.332 Base-Backbone interact. energy: -0.593 local terms energy: -119.423724 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -367.771368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.771368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.879073 (E_RNA) where: Base-Base interactions energy: -256.643 where: short stacking energy: -113.021 Base-Backbone interact. energy: -0.026 local terms energy: -111.209814 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -349.077380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.077380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.129514 (E_RNA) where: Base-Base interactions energy: -249.691 where: short stacking energy: -107.835 Base-Backbone interact. energy: -0.108 local terms energy: -99.331311 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -28.750 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -356.414581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.414581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.679796 (E_RNA) where: Base-Base interactions energy: -235.083 where: short stacking energy: -105.701 Base-Backbone interact. energy: -0.057 local terms energy: -121.539427 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -33.728 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: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -342.998436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.998436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.474455 (E_RNA) where: Base-Base interactions energy: -237.344 where: short stacking energy: -106.060 Base-Backbone interact. energy: 0.254 local terms energy: -106.385041 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -31.037 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: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -314.406086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.406086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.550360 (E_RNA) where: Base-Base interactions energy: -211.884 where: short stacking energy: -92.981 Base-Backbone interact. energy: -1.029 local terms energy: -101.636870 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -322.538555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.538555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.574020 (E_RNA) where: Base-Base interactions energy: -220.236 where: short stacking energy: -92.937 Base-Backbone interact. energy: -0.195 local terms energy: -102.143328 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -387.923796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.923796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.220682 (E_RNA) where: Base-Base interactions energy: -267.721 where: short stacking energy: -127.759 Base-Backbone interact. energy: -0.218 local terms energy: -120.281663 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -392.998654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.998654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.219155 (E_RNA) where: Base-Base interactions energy: -267.323 where: short stacking energy: -120.565 Base-Backbone interact. energy: -0.261 local terms energy: -125.634794 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -37.724 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: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -393.308764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.308764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.387016 (E_RNA) where: Base-Base interactions energy: -264.794 where: short stacking energy: -116.118 Base-Backbone interact. energy: -0.415 local terms energy: -128.178048 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -370.013047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.013047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.140623 (E_RNA) where: Base-Base interactions energy: -252.149 where: short stacking energy: -112.236 Base-Backbone interact. energy: -0.713 local terms energy: -117.278217 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -333.839263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.839263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.165243 (E_RNA) where: Base-Base interactions energy: -228.455 where: short stacking energy: -99.927 Base-Backbone interact. energy: -0.109 local terms energy: -106.600842 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -359.556127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.556127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.801799 (E_RNA) where: Base-Base interactions energy: -243.969 where: short stacking energy: -112.661 Base-Backbone interact. energy: -0.601 local terms energy: -115.232065 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -344.863406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.863406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.022851 (E_RNA) where: Base-Base interactions energy: -242.057 where: short stacking energy: -109.198 Base-Backbone interact. energy: -0.026 local terms energy: -102.940104 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -33.369 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: 405 Temperature: 1.250000 Total energy: -344.102188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.102188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.232550 (E_RNA) where: Base-Base interactions energy: -237.965 where: short stacking energy: -94.021 Base-Backbone interact. energy: -0.131 local terms energy: -106.136939 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -333.921943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.921943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.525875 (E_RNA) where: Base-Base interactions energy: -227.444 where: short stacking energy: -102.807 Base-Backbone interact. energy: -0.060 local terms energy: -107.022361 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -30.451 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: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -325.459121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.459121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.275000 (E_RNA) where: Base-Base interactions energy: -224.131 where: short stacking energy: -93.714 Base-Backbone interact. energy: -0.014 local terms energy: -102.130380 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -394.110648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.110648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.230418 (E_RNA) where: Base-Base interactions energy: -269.745 where: short stacking energy: -125.844 Base-Backbone interact. energy: -1.099 local terms energy: -123.385785 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -386.313385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.313385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.479695 (E_RNA) where: Base-Base interactions energy: -260.967 where: short stacking energy: -112.785 Base-Backbone interact. energy: -0.124 local terms energy: -125.388849 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -386.890458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.890458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.415168 (E_RNA) where: Base-Base interactions energy: -263.697 where: short stacking energy: -116.989 Base-Backbone interact. energy: 0.396 local terms energy: -124.113875 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -36.575 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: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -367.665571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.665571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.819130 (E_RNA) where: Base-Base interactions energy: -243.901 where: short stacking energy: -106.445 Base-Backbone interact. energy: -0.702 local terms energy: -123.215839 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -34.104 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: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -354.719182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.719182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.005323 (E_RNA) where: Base-Base interactions energy: -242.888 where: short stacking energy: -107.915 Base-Backbone interact. energy: 0.620 local terms energy: -112.737666 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -31.159 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: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -351.877431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.877431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.094793 (E_RNA) where: Base-Base interactions energy: -237.636 where: short stacking energy: -110.193 Base-Backbone interact. energy: 0.674 local terms energy: -115.132813 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -35.691 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: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -342.987257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.987257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.065206 (E_RNA) where: Base-Base interactions energy: -228.272 where: short stacking energy: -94.789 Base-Backbone interact. energy: -0.007 local terms energy: -114.785809 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -326.686003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.686003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.913330 (E_RNA) where: Base-Base interactions energy: -227.013 where: short stacking energy: -101.558 Base-Backbone interact. energy: -1.215 local terms energy: -98.685118 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -325.487700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.487700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.640512 (E_RNA) where: Base-Base interactions energy: -228.794 where: short stacking energy: -97.620 Base-Backbone interact. energy: -0.641 local terms energy: -96.205443 where: bonds (distance) C4'-P energy: -10.175 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -27.866 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: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -324.099640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.099640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.637998 (E_RNA) where: Base-Base interactions energy: -221.455 where: short stacking energy: -97.095 Base-Backbone interact. energy: -0.051 local terms energy: -103.132484 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -30.089 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: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -387.785122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.785122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.954854 (E_RNA) where: Base-Base interactions energy: -267.163 where: short stacking energy: -119.418 Base-Backbone interact. energy: -0.410 local terms energy: -120.382434 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -387.975761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.975761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.033988 (E_RNA) where: Base-Base interactions energy: -264.565 where: short stacking energy: -120.649 Base-Backbone interact. energy: -0.017 local terms energy: -123.451686 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -383.777225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.777225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.982194 (E_RNA) where: Base-Base interactions energy: -257.638 where: short stacking energy: -112.147 Base-Backbone interact. energy: -0.101 local terms energy: -126.242938 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -37.234 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: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -376.147773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.147773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.286816 (E_RNA) where: Base-Base interactions energy: -252.134 where: short stacking energy: -114.532 Base-Backbone interact. energy: -0.010 local terms energy: -124.142927 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -350.124274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.124274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.259140 (E_RNA) where: Base-Base interactions energy: -240.377 where: short stacking energy: -99.737 Base-Backbone interact. energy: -0.389 local terms energy: -109.493985 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -353.173335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.173335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.358435 (E_RNA) where: Base-Base interactions energy: -239.416 where: short stacking energy: -107.029 Base-Backbone interact. energy: -0.010 local terms energy: -113.932393 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -364.151478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.151478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.285208 (E_RNA) where: Base-Base interactions energy: -250.200 where: short stacking energy: -109.171 Base-Backbone interact. energy: -0.026 local terms energy: -114.058632 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -349.217712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.217712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.426593 (E_RNA) where: Base-Base interactions energy: -238.091 where: short stacking energy: -99.516 Base-Backbone interact. energy: -0.630 local terms energy: -110.705654 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -343.717485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.717485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.172493 (E_RNA) where: Base-Base interactions energy: -231.329 where: short stacking energy: -106.462 Base-Backbone interact. energy: -0.091 local terms energy: -112.752802 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -317.778920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.778920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.983907 (E_RNA) where: Base-Base interactions energy: -216.563 where: short stacking energy: -94.254 Base-Backbone interact. energy: -0.094 local terms energy: -101.327187 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -32.010 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: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -394.717582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.717582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.842160 (E_RNA) where: Base-Base interactions energy: -267.787 where: short stacking energy: -126.567 Base-Backbone interact. energy: -0.976 local terms energy: -126.079119 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -387.395005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.395005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.864534 (E_RNA) where: Base-Base interactions energy: -269.206 where: short stacking energy: -120.592 Base-Backbone interact. energy: -0.100 local terms energy: -118.559346 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -35.167 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: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -383.130473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.130473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.148261 (E_RNA) where: Base-Base interactions energy: -258.319 where: short stacking energy: -113.356 Base-Backbone interact. energy: -0.515 local terms energy: -124.314439 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -361.653291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.653291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.929910 (E_RNA) where: Base-Base interactions energy: -246.238 where: short stacking energy: -112.558 Base-Backbone interact. energy: -0.016 local terms energy: -115.676255 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -362.049934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.049934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.291094 (E_RNA) where: Base-Base interactions energy: -251.630 where: short stacking energy: -108.944 Base-Backbone interact. energy: -0.799 local terms energy: -109.862374 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -355.544590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.544590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.075005 (E_RNA) where: Base-Base interactions energy: -233.558 where: short stacking energy: -97.986 Base-Backbone interact. energy: -0.985 local terms energy: -121.531760 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -31.085 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: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -358.639764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.639764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.794450 (E_RNA) where: Base-Base interactions energy: -239.448 where: short stacking energy: -104.575 Base-Backbone interact. energy: -0.012 local terms energy: -119.334308 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -337.638246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.638246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.014601 (E_RNA) where: Base-Base interactions energy: -225.833 where: short stacking energy: -94.195 Base-Backbone interact. energy: -0.588 local terms energy: -111.593438 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -329.939272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.939272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.277140 (E_RNA) where: Base-Base interactions energy: -228.132 where: short stacking energy: -106.823 Base-Backbone interact. energy: -0.016 local terms energy: -102.128668 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -28.707 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: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -330.900967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.900967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.489456 (E_RNA) where: Base-Base interactions energy: -221.570 where: short stacking energy: -96.303 Base-Backbone interact. energy: -0.046 local terms energy: -109.873654 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -32.434 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: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -391.695941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.695941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.704554 (E_RNA) where: Base-Base interactions energy: -272.228 where: short stacking energy: -124.335 Base-Backbone interact. energy: -0.136 local terms energy: -119.340486 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -383.619108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.619108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.691261 (E_RNA) where: Base-Base interactions energy: -270.416 where: short stacking energy: -112.055 Base-Backbone interact. energy: -1.013 local terms energy: -112.261947 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -376.299500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.299500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.396970 (E_RNA) where: Base-Base interactions energy: -255.537 where: short stacking energy: -116.980 Base-Backbone interact. energy: -0.002 local terms energy: -120.858175 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -378.506979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.506979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.584244 (E_RNA) where: Base-Base interactions energy: -266.145 where: short stacking energy: -115.026 Base-Backbone interact. energy: -0.008 local terms energy: -112.431531 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -31.019 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: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -345.010112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.010112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.215010 (E_RNA) where: Base-Base interactions energy: -230.650 where: short stacking energy: -94.765 Base-Backbone interact. energy: -0.620 local terms energy: -113.945340 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -348.980052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.980052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.351150 (E_RNA) where: Base-Base interactions energy: -240.619 where: short stacking energy: -113.155 Base-Backbone interact. energy: -0.105 local terms energy: -108.626892 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -30.422 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: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -358.399572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.399572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.483360 (E_RNA) where: Base-Base interactions energy: -247.298 where: short stacking energy: -115.676 Base-Backbone interact. energy: -0.015 local terms energy: -111.170971 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -33.173 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: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -343.691142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.691142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.989091 (E_RNA) where: Base-Base interactions energy: -234.997 where: short stacking energy: -106.675 Base-Backbone interact. energy: -0.186 local terms energy: -108.806218 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -30.907 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: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -332.853599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.853599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.134090 (E_RNA) where: Base-Base interactions energy: -244.827 where: short stacking energy: -100.057 Base-Backbone interact. energy: 0.266 local terms energy: -88.573732 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -329.116191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.116191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.461608 (E_RNA) where: Base-Base interactions energy: -228.247 where: short stacking energy: -99.520 Base-Backbone interact. energy: 0.379 local terms energy: -101.593670 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -27.028 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: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -386.605762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.605762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.646071 (E_RNA) where: Base-Base interactions energy: -258.306 where: short stacking energy: -117.032 Base-Backbone interact. energy: -0.039 local terms energy: -128.301166 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -388.495864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.495864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.727898 (E_RNA) where: Base-Base interactions energy: -266.294 where: short stacking energy: -121.928 Base-Backbone interact. energy: -1.467 local terms energy: -120.966753 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -379.585345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.585345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.702662 (E_RNA) where: Base-Base interactions energy: -258.740 where: short stacking energy: -116.450 Base-Backbone interact. energy: -0.441 local terms energy: -120.521445 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -34.462 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: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -370.025260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.025260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.187850 (E_RNA) where: Base-Base interactions energy: -257.086 where: short stacking energy: -114.011 Base-Backbone interact. energy: -0.006 local terms energy: -113.095087 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -35.658 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: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -365.842189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.842189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.013756 (E_RNA) where: Base-Base interactions energy: -243.858 where: short stacking energy: -108.576 Base-Backbone interact. energy: -0.515 local terms energy: -121.640952 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -30.269 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: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -358.045549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.045549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.230755 (E_RNA) where: Base-Base interactions energy: -250.194 where: short stacking energy: -108.450 Base-Backbone interact. energy: -0.023 local terms energy: -108.013931 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -11.848 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -347.933651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.933651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.077886 (E_RNA) where: Base-Base interactions energy: -227.844 where: short stacking energy: -92.446 Base-Backbone interact. energy: 0.284 local terms energy: -120.517578 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -348.282657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.282657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.612716 (E_RNA) where: Base-Base interactions energy: -239.877 where: short stacking energy: -105.682 Base-Backbone interact. energy: -0.037 local terms energy: -108.699041 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -31.714 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: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -327.978962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.978962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.174188 (E_RNA) where: Base-Base interactions energy: -234.472 where: short stacking energy: -100.068 Base-Backbone interact. energy: -0.089 local terms energy: -93.613227 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -27.897 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: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -315.284588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.284588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.377201 (E_RNA) where: Base-Base interactions energy: -211.461 where: short stacking energy: -90.370 Base-Backbone interact. energy: -0.259 local terms energy: -103.656782 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -25.357 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -382.415638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.415638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.505253 (E_RNA) where: Base-Base interactions energy: -258.532 where: short stacking energy: -107.132 Base-Backbone interact. energy: -0.082 local terms energy: -123.892044 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -32.174 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -382.988707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.988707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.197589 (E_RNA) where: Base-Base interactions energy: -253.156 where: short stacking energy: -114.311 Base-Backbone interact. energy: -0.189 local terms energy: -129.853090 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -372.116917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.116917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.365008 (E_RNA) where: Base-Base interactions energy: -252.934 where: short stacking energy: -116.267 Base-Backbone interact. energy: -0.690 local terms energy: -118.740894 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -374.918692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.918692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.121401 (E_RNA) where: Base-Base interactions energy: -257.362 where: short stacking energy: -112.794 Base-Backbone interact. energy: -0.037 local terms energy: -117.722235 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -36.718 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: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -365.678814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.678814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.704052 (E_RNA) where: Base-Base interactions energy: -255.908 where: short stacking energy: -111.332 Base-Backbone interact. energy: -0.548 local terms energy: -109.247128 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -364.619026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.619026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.724675 (E_RNA) where: Base-Base interactions energy: -245.131 where: short stacking energy: -111.028 Base-Backbone interact. energy: -0.792 local terms energy: -118.802150 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -346.550279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.550279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.674955 (E_RNA) where: Base-Base interactions energy: -238.352 where: short stacking energy: -107.055 Base-Backbone interact. energy: -0.636 local terms energy: -107.687372 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -336.099295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.099295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.215356 (E_RNA) where: Base-Base interactions energy: -222.066 where: short stacking energy: -95.904 Base-Backbone interact. energy: -0.178 local terms energy: -113.972160 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -346.210368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.210368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.438602 (E_RNA) where: Base-Base interactions energy: -236.411 where: short stacking energy: -98.766 Base-Backbone interact. energy: -0.302 local terms energy: -109.726452 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -335.052963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.052963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.432789 (E_RNA) where: Base-Base interactions energy: -232.103 where: short stacking energy: -100.244 Base-Backbone interact. energy: -0.629 local terms energy: -102.700166 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -27.498 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: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -386.523172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.523172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.669872 (E_RNA) where: Base-Base interactions energy: -265.321 where: short stacking energy: -125.887 Base-Backbone interact. energy: -0.106 local terms energy: -121.242191 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -35.682 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: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -389.763094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.763094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.819626 (E_RNA) where: Base-Base interactions energy: -257.251 where: short stacking energy: -120.255 Base-Backbone interact. energy: -0.373 local terms energy: -132.195862 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -374.990071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.990071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.117360 (E_RNA) where: Base-Base interactions energy: -255.811 where: short stacking energy: -113.719 Base-Backbone interact. energy: -0.020 local terms energy: -119.286303 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -379.986794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.986794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.233181 (E_RNA) where: Base-Base interactions energy: -259.457 where: short stacking energy: -116.634 Base-Backbone interact. energy: -1.078 local terms energy: -119.698090 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -34.459 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: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -367.894832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.894832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.052820 (E_RNA) where: Base-Base interactions energy: -249.085 where: short stacking energy: -107.035 Base-Backbone interact. energy: -0.810 local terms energy: -118.157423 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -358.440330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.440330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.626055 (E_RNA) where: Base-Base interactions energy: -241.296 where: short stacking energy: -112.297 Base-Backbone interact. energy: -0.014 local terms energy: -117.316228 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -35.116 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: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -348.282858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.282858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.484559 (E_RNA) where: Base-Base interactions energy: -232.838 where: short stacking energy: -102.349 Base-Backbone interact. energy: -0.236 local terms energy: -115.410550 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -333.823126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.823126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.900370 (E_RNA) where: Base-Base interactions energy: -226.496 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.006 local terms energy: -107.397867 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -324.702821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.702821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.801531 (E_RNA) where: Base-Base interactions energy: -229.658 where: short stacking energy: -101.451 Base-Backbone interact. energy: -0.009 local terms energy: -95.135197 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -328.024783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.024783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.363995 (E_RNA) where: Base-Base interactions energy: -229.304 where: short stacking energy: -96.837 Base-Backbone interact. energy: -0.050 local terms energy: -99.009539 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -394.285503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.285503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.342079 (E_RNA) where: Base-Base interactions energy: -266.486 where: short stacking energy: -111.341 Base-Backbone interact. energy: 0.997 local terms energy: -128.852538 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -36.308 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: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -391.084472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.084472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.129871 (E_RNA) where: Base-Base interactions energy: -259.824 where: short stacking energy: -113.572 Base-Backbone interact. energy: -0.524 local terms energy: -130.782156 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -374.113291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.113291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.149856 (E_RNA) where: Base-Base interactions energy: -261.010 where: short stacking energy: -116.879 Base-Backbone interact. energy: -0.336 local terms energy: -112.803504 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -363.658965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.658965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.900173 (E_RNA) where: Base-Base interactions energy: -244.952 where: short stacking energy: -108.466 Base-Backbone interact. energy: -0.074 local terms energy: -118.873598 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -373.432563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.432563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.789014 (E_RNA) where: Base-Base interactions energy: -253.805 where: short stacking energy: -111.707 Base-Backbone interact. energy: -0.317 local terms energy: -119.667647 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -37.041 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: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -355.636406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.636406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.738507 (E_RNA) where: Base-Base interactions energy: -236.478 where: short stacking energy: -110.332 Base-Backbone interact. energy: -0.003 local terms energy: -119.258285 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -340.559413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.559413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.838027 (E_RNA) where: Base-Base interactions energy: -231.298 where: short stacking energy: -100.217 Base-Backbone interact. energy: -0.003 local terms energy: -109.537956 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -334.850960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.850960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.065146 (E_RNA) where: Base-Base interactions energy: -227.345 where: short stacking energy: -90.126 Base-Backbone interact. energy: -0.456 local terms energy: -107.264344 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -326.480256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.480256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.876351 (E_RNA) where: Base-Base interactions energy: -215.385 where: short stacking energy: -97.927 Base-Backbone interact. energy: -0.539 local terms energy: -110.951858 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -29.721 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: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -314.453108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.453108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.910627 (E_RNA) where: Base-Base interactions energy: -207.571 where: short stacking energy: -86.954 Base-Backbone interact. energy: -0.125 local terms energy: -107.215558 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -399.391240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.391240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.422776 (E_RNA) where: Base-Base interactions energy: -274.233 where: short stacking energy: -128.980 Base-Backbone interact. energy: -0.006 local terms energy: -125.184169 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -393.306319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.306319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.729449 (E_RNA) where: Base-Base interactions energy: -266.415 where: short stacking energy: -118.762 Base-Backbone interact. energy: -0.281 local terms energy: -127.033111 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -39.845 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: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -379.511706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.511706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.631382 (E_RNA) where: Base-Base interactions energy: -259.320 where: short stacking energy: -113.260 Base-Backbone interact. energy: -0.001 local terms energy: -120.310668 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -363.899499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.899499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.120110 (E_RNA) where: Base-Base interactions energy: -245.187 where: short stacking energy: -108.404 Base-Backbone interact. energy: -0.119 local terms energy: -118.814224 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -357.605517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.605517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.919711 (E_RNA) where: Base-Base interactions energy: -247.865 where: short stacking energy: -110.062 Base-Backbone interact. energy: -0.081 local terms energy: -109.973132 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -33.239 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: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -358.446149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.446149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.536634 (E_RNA) where: Base-Base interactions energy: -239.956 where: short stacking energy: -106.455 Base-Backbone interact. energy: -0.007 local terms energy: -118.573575 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -335.759905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.759905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.818961 (E_RNA) where: Base-Base interactions energy: -224.400 where: short stacking energy: -95.298 Base-Backbone interact. energy: -0.203 local terms energy: -111.215860 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -335.155881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.155881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.691847 (E_RNA) where: Base-Base interactions energy: -232.810 where: short stacking energy: -107.627 Base-Backbone interact. energy: -0.019 local terms energy: -102.862923 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -30.965 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: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -335.685724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.685724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.896294 (E_RNA) where: Base-Base interactions energy: -236.425 where: short stacking energy: -107.095 Base-Backbone interact. energy: -0.015 local terms energy: -99.456918 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -334.324839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.324839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.556475 (E_RNA) where: Base-Base interactions energy: -228.238 where: short stacking energy: -95.909 Base-Backbone interact. energy: -0.673 local terms energy: -105.645059 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -28.356 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -390.831405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.831405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.136227 (E_RNA) where: Base-Base interactions energy: -261.948 where: short stacking energy: -118.758 Base-Backbone interact. energy: -1.160 local terms energy: -128.029163 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -386.290619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.290619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.405593 (E_RNA) where: Base-Base interactions energy: -266.651 where: short stacking energy: -120.653 Base-Backbone interact. energy: -0.043 local terms energy: -119.711486 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -376.040673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.040673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.233704 (E_RNA) where: Base-Base interactions energy: -258.473 where: short stacking energy: -116.221 Base-Backbone interact. energy: -0.062 local terms energy: -117.699326 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -367.938502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.938502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.053149 (E_RNA) where: Base-Base interactions energy: -246.608 where: short stacking energy: -108.986 Base-Backbone interact. energy: -0.032 local terms energy: -121.412677 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -36.069 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: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -376.421773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.421773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.531466 (E_RNA) where: Base-Base interactions energy: -250.300 where: short stacking energy: -110.992 Base-Backbone interact. energy: -1.114 local terms energy: -125.117207 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -34.069 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: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -368.648574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.648574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.822612 (E_RNA) where: Base-Base interactions energy: -251.075 where: short stacking energy: -109.757 Base-Backbone interact. energy: -0.098 local terms energy: -117.649297 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -341.907553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.907553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.412004 (E_RNA) where: Base-Base interactions energy: -232.142 where: short stacking energy: -105.832 Base-Backbone interact. energy: -0.010 local terms energy: -110.260381 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -31.016 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: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -339.113092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.113092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.082776 (E_RNA) where: Base-Base interactions energy: -225.718 where: short stacking energy: -111.818 Base-Backbone interact. energy: -0.021 local terms energy: -114.344332 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -314.512658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.512658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.264278 (E_RNA) where: Base-Base interactions energy: -213.863 where: short stacking energy: -90.609 Base-Backbone interact. energy: -0.750 local terms energy: -100.651086 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -28.445 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: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -313.933498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.933498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.345782 (E_RNA) where: Base-Base interactions energy: -223.661 where: short stacking energy: -92.879 Base-Backbone interact. energy: -1.049 local terms energy: -89.635776 where: bonds (distance) C4'-P energy: -8.524 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -391.293096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.293096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.694612 (E_RNA) where: Base-Base interactions energy: -260.428 where: short stacking energy: -114.273 Base-Backbone interact. energy: -0.608 local terms energy: -130.658241 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -35.684 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: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -388.556091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.556091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.777584 (E_RNA) where: Base-Base interactions energy: -267.541 where: short stacking energy: -123.049 Base-Backbone interact. energy: -0.002 local terms energy: -121.233627 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -38.234 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: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -364.887949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.887949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.933946 (E_RNA) where: Base-Base interactions energy: -257.081 where: short stacking energy: -110.244 Base-Backbone interact. energy: -0.095 local terms energy: -107.757775 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -372.982652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.982652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.203747 (E_RNA) where: Base-Base interactions energy: -249.657 where: short stacking energy: -108.302 Base-Backbone interact. energy: -0.010 local terms energy: -123.536433 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -372.793081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.793081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.010432 (E_RNA) where: Base-Base interactions energy: -248.539 where: short stacking energy: -110.963 Base-Backbone interact. energy: -0.014 local terms energy: -124.457489 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -33.524 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: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -354.146734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.146734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.171627 (E_RNA) where: Base-Base interactions energy: -244.539 where: short stacking energy: -109.234 Base-Backbone interact. energy: -0.166 local terms energy: -109.466893 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -33.838 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: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -356.882271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.882271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.049266 (E_RNA) where: Base-Base interactions energy: -240.211 where: short stacking energy: -107.719 Base-Backbone interact. energy: -0.952 local terms energy: -115.886194 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -39.419 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: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -347.013704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.013704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.482932 (E_RNA) where: Base-Base interactions energy: -242.777 where: short stacking energy: -107.287 Base-Backbone interact. energy: -0.764 local terms energy: -103.942119 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -28.494 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: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -318.777231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.777231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.400104 (E_RNA) where: Base-Base interactions energy: -222.171 where: short stacking energy: -95.870 Base-Backbone interact. energy: 0.190 local terms energy: -97.418780 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -31.689 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: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -305.766311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.766311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.337094 (E_RNA) where: Base-Base interactions energy: -217.979 where: short stacking energy: -88.142 Base-Backbone interact. energy: 0.546 local terms energy: -88.904420 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -25.449 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: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -391.480484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.480484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.666889 (E_RNA) where: Base-Base interactions energy: -268.588 where: short stacking energy: -121.739 Base-Backbone interact. energy: 0.591 local terms energy: -123.669570 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -389.958802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.958802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.004943 (E_RNA) where: Base-Base interactions energy: -264.399 where: short stacking energy: -118.860 Base-Backbone interact. energy: -0.046 local terms energy: -125.560598 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -373.009418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.009418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.060269 (E_RNA) where: Base-Base interactions energy: -249.489 where: short stacking energy: -113.524 Base-Backbone interact. energy: -0.593 local terms energy: -122.978226 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -36.156 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: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -366.341322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.341322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.449707 (E_RNA) where: Base-Base interactions energy: -249.449 where: short stacking energy: -109.810 Base-Backbone interact. energy: -0.577 local terms energy: -116.424253 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -361.394081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.394081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.431096 (E_RNA) where: Base-Base interactions energy: -256.484 where: short stacking energy: -119.184 Base-Backbone interact. energy: -0.686 local terms energy: -104.261709 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -352.551002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.551002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.791271 (E_RNA) where: Base-Base interactions energy: -234.071 where: short stacking energy: -101.243 Base-Backbone interact. energy: -0.351 local terms energy: -118.369073 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -33.208 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: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -342.604517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.604517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.172020 (E_RNA) where: Base-Base interactions energy: -238.205 where: short stacking energy: -104.376 Base-Backbone interact. energy: -0.624 local terms energy: -104.343461 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -29.789 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: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -336.059963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.059963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.267344 (E_RNA) where: Base-Base interactions energy: -244.609 where: short stacking energy: -111.826 Base-Backbone interact. energy: 0.090 local terms energy: -91.747911 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -344.821110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.821110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.744306 (E_RNA) where: Base-Base interactions energy: -237.180 where: short stacking energy: -109.255 Base-Backbone interact. energy: -0.016 local terms energy: -108.547978 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -331.349207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.349207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.941235 (E_RNA) where: Base-Base interactions energy: -232.520 where: short stacking energy: -97.267 Base-Backbone interact. energy: -0.194 local terms energy: -99.227104 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -26.809 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: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -387.584533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.584533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.593665 (E_RNA) where: Base-Base interactions energy: -257.974 where: short stacking energy: -108.851 Base-Backbone interact. energy: -0.455 local terms energy: -129.165090 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -395.270868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.270868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.548305 (E_RNA) where: Base-Base interactions energy: -270.526 where: short stacking energy: -129.633 Base-Backbone interact. energy: -0.009 local terms energy: -125.012523 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -39.615 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: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -384.853281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.853281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.963159 (E_RNA) where: Base-Base interactions energy: -259.209 where: short stacking energy: -118.686 Base-Backbone interact. energy: -0.000 local terms energy: -125.753735 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -35.693 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: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -373.744950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.744950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.932853 (E_RNA) where: Base-Base interactions energy: -257.019 where: short stacking energy: -115.130 Base-Backbone interact. energy: -0.005 local terms energy: -116.909109 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -34.110 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: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -366.345678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.345678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.851767 (E_RNA) where: Base-Base interactions energy: -253.191 where: short stacking energy: -105.620 Base-Backbone interact. energy: 1.216 local terms energy: -114.877364 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -34.252 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: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -353.816293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.816293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.983231 (E_RNA) where: Base-Base interactions energy: -240.043 where: short stacking energy: -106.961 Base-Backbone interact. energy: -0.001 local terms energy: -113.938652 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -36.242 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: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -362.474369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.474369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.631020 (E_RNA) where: Base-Base interactions energy: -249.411 where: short stacking energy: -108.287 Base-Backbone interact. energy: -0.854 local terms energy: -112.365503 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -34.420 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: 418 Temperature: 1.250000 Total energy: -343.282408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.282408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.297124 (E_RNA) where: Base-Base interactions energy: -236.128 where: short stacking energy: -99.461 Base-Backbone interact. energy: -0.446 local terms energy: -106.723874 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -327.243906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.243906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.477704 (E_RNA) where: Base-Base interactions energy: -234.822 where: short stacking energy: -108.157 Base-Backbone interact. energy: -0.128 local terms energy: -92.527484 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -339.942916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.942916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.447673 (E_RNA) where: Base-Base interactions energy: -224.548 where: short stacking energy: -103.095 Base-Backbone interact. energy: -0.005 local terms energy: -115.894888 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -393.996032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.996032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.168175 (E_RNA) where: Base-Base interactions energy: -268.774 where: short stacking energy: -115.988 Base-Backbone interact. energy: -0.798 local terms energy: -124.595463 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -375.566947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.566947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.809495 (E_RNA) where: Base-Base interactions energy: -254.489 where: short stacking energy: -107.225 Base-Backbone interact. energy: -0.913 local terms energy: -120.407915 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -34.621 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: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -378.373680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.373680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.393304 (E_RNA) where: Base-Base interactions energy: -261.044 where: short stacking energy: -120.382 Base-Backbone interact. energy: 1.127 local terms energy: -118.476588 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -375.892063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.892063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.046863 (E_RNA) where: Base-Base interactions energy: -254.974 where: short stacking energy: -115.218 Base-Backbone interact. energy: -0.009 local terms energy: -121.063868 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -358.676879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.676879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.721184 (E_RNA) where: Base-Base interactions energy: -244.857 where: short stacking energy: -103.551 Base-Backbone interact. energy: -0.258 local terms energy: -113.606919 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -368.122992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.122992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.275737 (E_RNA) where: Base-Base interactions energy: -250.391 where: short stacking energy: -114.851 Base-Backbone interact. energy: -0.001 local terms energy: -117.883655 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -359.989795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.989795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.358597 (E_RNA) where: Base-Base interactions energy: -240.500 where: short stacking energy: -109.190 Base-Backbone interact. energy: -0.665 local terms energy: -119.193591 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -341.636549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.636549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.279791 (E_RNA) where: Base-Base interactions energy: -236.761 where: short stacking energy: -100.035 Base-Backbone interact. energy: -0.408 local terms energy: -105.110625 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -31.974 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -340.231400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.231400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.474073 (E_RNA) where: Base-Base interactions energy: -230.304 where: short stacking energy: -103.061 Base-Backbone interact. energy: -0.159 local terms energy: -110.010967 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -334.612660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.612660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.031862 (E_RNA) where: Base-Base interactions energy: -229.865 where: short stacking energy: -104.915 Base-Backbone interact. energy: -0.316 local terms energy: -104.851591 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -402.693314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.693314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.812778 (E_RNA) where: Base-Base interactions energy: -274.256 where: short stacking energy: -128.848 Base-Backbone interact. energy: -1.713 local terms energy: -126.843439 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -37.063 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: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -391.459344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.459344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.555498 (E_RNA) where: Base-Base interactions energy: -269.288 where: short stacking energy: -127.263 Base-Backbone interact. energy: -0.016 local terms energy: -122.251489 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -38.013 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: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -378.341271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.341271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.669556 (E_RNA) where: Base-Base interactions energy: -253.458 where: short stacking energy: -107.042 Base-Backbone interact. energy: -0.746 local terms energy: -124.465434 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -36.113 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: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -369.055984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.055984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.167690 (E_RNA) where: Base-Base interactions energy: -253.578 where: short stacking energy: -116.746 Base-Backbone interact. energy: -0.507 local terms energy: -115.082268 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -359.601844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.601844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.981659 (E_RNA) where: Base-Base interactions energy: -253.350 where: short stacking energy: -105.423 Base-Backbone interact. energy: -0.053 local terms energy: -106.579172 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -31.563 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: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -360.536439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.536439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.549037 (E_RNA) where: Base-Base interactions energy: -245.722 where: short stacking energy: -113.042 Base-Backbone interact. energy: -0.288 local terms energy: -114.538953 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -35.154 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: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -346.859822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.859822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.027458 (E_RNA) where: Base-Base interactions energy: -246.354 where: short stacking energy: -107.005 Base-Backbone interact. energy: -0.004 local terms energy: -100.670101 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -342.973622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.973622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.204238 (E_RNA) where: Base-Base interactions energy: -237.304 where: short stacking energy: -101.543 Base-Backbone interact. energy: -0.079 local terms energy: -105.821069 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -326.942455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.942455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.377989 (E_RNA) where: Base-Base interactions energy: -214.889 where: short stacking energy: -100.620 Base-Backbone interact. energy: 0.077 local terms energy: -112.566079 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -32.150 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: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -331.974481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.974481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.611018 (E_RNA) where: Base-Base interactions energy: -222.737 where: short stacking energy: -101.188 Base-Backbone interact. energy: 0.191 local terms energy: -110.065005 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -34.269 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: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -386.259865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.259865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.770177 (E_RNA) where: Base-Base interactions energy: -265.403 where: short stacking energy: -115.844 Base-Backbone interact. energy: -0.240 local terms energy: -121.127708 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -35.765 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: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -391.654218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.654218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.724972 (E_RNA) where: Base-Base interactions energy: -264.444 where: short stacking energy: -121.501 Base-Backbone interact. energy: -1.062 local terms energy: -126.219686 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -363.450195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.450195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.604640 (E_RNA) where: Base-Base interactions energy: -241.601 where: short stacking energy: -109.898 Base-Backbone interact. energy: -0.015 local terms energy: -121.988456 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -35.174 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: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -372.678857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.678857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.773657 (E_RNA) where: Base-Base interactions energy: -261.464 where: short stacking energy: -116.011 Base-Backbone interact. energy: -0.059 local terms energy: -111.250445 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -364.056631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.056631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.376150 (E_RNA) where: Base-Base interactions energy: -256.261 where: short stacking energy: -112.781 Base-Backbone interact. energy: -0.422 local terms energy: -107.693299 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -31.149 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: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -355.912263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.912263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.027594 (E_RNA) where: Base-Base interactions energy: -240.716 where: short stacking energy: -102.953 Base-Backbone interact. energy: -0.327 local terms energy: -114.985384 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -30.267 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: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -349.032003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.032003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.327348 (E_RNA) where: Base-Base interactions energy: -239.246 where: short stacking energy: -99.688 Base-Backbone interact. energy: -0.024 local terms energy: -110.057625 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -31.896 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: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -337.207218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.207218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.694533 (E_RNA) where: Base-Base interactions energy: -231.565 where: short stacking energy: -103.522 Base-Backbone interact. energy: -0.019 local terms energy: -106.110595 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -31.229 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: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -324.923974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.923974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.151740 (E_RNA) where: Base-Base interactions energy: -222.514 where: short stacking energy: -98.197 Base-Backbone interact. energy: -0.012 local terms energy: -102.625572 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -307.852078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.852078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.423124 (E_RNA) where: Base-Base interactions energy: -209.796 where: short stacking energy: -81.618 Base-Backbone interact. energy: -0.421 local terms energy: -98.206193 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -24.080 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: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -391.304589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.304589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.608810 (E_RNA) where: Base-Base interactions energy: -268.066 where: short stacking energy: -113.086 Base-Backbone interact. energy: -0.148 local terms energy: -123.394724 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -36.403 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: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -392.293480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.293480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.387666 (E_RNA) where: Base-Base interactions energy: -269.782 where: short stacking energy: -120.702 Base-Backbone interact. energy: -0.234 local terms energy: -122.372407 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -375.097417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.097417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.461134 (E_RNA) where: Base-Base interactions energy: -254.884 where: short stacking energy: -114.547 Base-Backbone interact. energy: -0.085 local terms energy: -120.491808 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -36.441 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: 422 Temperature: 1.050000 Total energy: -368.553444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.553444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.799002 (E_RNA) where: Base-Base interactions energy: -253.619 where: short stacking energy: -111.980 Base-Backbone interact. energy: -0.697 local terms energy: -114.482853 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -36.601 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: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -367.042569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.042569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.290625 (E_RNA) where: Base-Base interactions energy: -246.254 where: short stacking energy: -104.776 Base-Backbone interact. energy: -0.641 local terms energy: -120.396181 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -33.095 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: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -364.965063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.965063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.323782 (E_RNA) where: Base-Base interactions energy: -244.586 where: short stacking energy: -117.245 Base-Backbone interact. energy: -0.008 local terms energy: -120.729730 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -333.740729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.740729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.795413 (E_RNA) where: Base-Base interactions energy: -235.186 where: short stacking energy: -98.611 Base-Backbone interact. energy: -0.074 local terms energy: -98.535558 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -335.016086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.016086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.032822 (E_RNA) where: Base-Base interactions energy: -233.876 where: short stacking energy: -97.610 Base-Backbone interact. energy: 2.397 local terms energy: -103.553826 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -32.276 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: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -329.665804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.665804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.895317 (E_RNA) where: Base-Base interactions energy: -218.122 where: short stacking energy: -92.185 Base-Backbone interact. energy: -0.091 local terms energy: -111.681405 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -29.155 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: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -326.515973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.515973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.964487 (E_RNA) where: Base-Base interactions energy: -220.789 where: short stacking energy: -97.641 Base-Backbone interact. energy: -0.319 local terms energy: -105.856891 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -26.347 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: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -392.178807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.178807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.430383 (E_RNA) where: Base-Base interactions energy: -268.820 where: short stacking energy: -121.164 Base-Backbone interact. energy: -0.020 local terms energy: -123.590885 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -35.820 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: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -380.300425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.300425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.545333 (E_RNA) where: Base-Base interactions energy: -256.598 where: short stacking energy: -114.703 Base-Backbone interact. energy: -0.721 local terms energy: -123.226479 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -372.544958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.544958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.723236 (E_RNA) where: Base-Base interactions energy: -252.514 where: short stacking energy: -112.703 Base-Backbone interact. energy: -0.680 local terms energy: -119.529843 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -374.920030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.920030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.136763 (E_RNA) where: Base-Base interactions energy: -258.936 where: short stacking energy: -122.109 Base-Backbone interact. energy: 2.110 local terms energy: -118.311602 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -36.857 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: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -369.973336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.973336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.149246 (E_RNA) where: Base-Base interactions energy: -248.849 where: short stacking energy: -115.703 Base-Backbone interact. energy: -0.231 local terms energy: -121.069353 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -362.774554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.774554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.233686 (E_RNA) where: Base-Base interactions energy: -247.677 where: short stacking energy: -111.133 Base-Backbone interact. energy: -0.001 local terms energy: -115.555833 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -350.030843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.030843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.089494 (E_RNA) where: Base-Base interactions energy: -247.163 where: short stacking energy: -107.550 Base-Backbone interact. energy: -0.061 local terms energy: -102.865861 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -320.785078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.785078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.951534 (E_RNA) where: Base-Base interactions energy: -223.963 where: short stacking energy: -98.673 Base-Backbone interact. energy: -0.488 local terms energy: -96.500247 where: bonds (distance) C4'-P energy: -10.606 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -27.821 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -345.507887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.507887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.839877 (E_RNA) where: Base-Base interactions energy: -234.023 where: short stacking energy: -106.260 Base-Backbone interact. energy: -0.091 local terms energy: -111.726127 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -33.035 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: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -323.323710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.323710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.625059 (E_RNA) where: Base-Base interactions energy: -221.600 where: short stacking energy: -94.337 Base-Backbone interact. energy: 0.293 local terms energy: -102.317778 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -29.211 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: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -395.972457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.972457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.082851 (E_RNA) where: Base-Base interactions energy: -269.346 where: short stacking energy: -125.822 Base-Backbone interact. energy: -0.004 local terms energy: -126.732701 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -385.373382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.373382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.845233 (E_RNA) where: Base-Base interactions energy: -263.405 where: short stacking energy: -119.073 Base-Backbone interact. energy: -0.044 local terms energy: -122.396451 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -35.711 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: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -369.812738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.812738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.919093 (E_RNA) where: Base-Base interactions energy: -257.982 where: short stacking energy: -115.837 Base-Backbone interact. energy: 0.575 local terms energy: -112.511739 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -378.045379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.045379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.108442 (E_RNA) where: Base-Base interactions energy: -249.687 where: short stacking energy: -112.953 Base-Backbone interact. energy: -1.214 local terms energy: -127.207516 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -37.604 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: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -362.287130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.287130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.705908 (E_RNA) where: Base-Base interactions energy: -240.687 where: short stacking energy: -109.452 Base-Backbone interact. energy: -0.004 local terms energy: -122.014791 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -34.097 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: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -354.746399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.746399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.982798 (E_RNA) where: Base-Base interactions energy: -248.053 where: short stacking energy: -111.418 Base-Backbone interact. energy: -0.173 local terms energy: -106.756455 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -32.881 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: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -356.595432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.595432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.981608 (E_RNA) where: Base-Base interactions energy: -248.621 where: short stacking energy: -114.031 Base-Backbone interact. energy: -0.001 local terms energy: -108.359192 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -332.752697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.752697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.043519 (E_RNA) where: Base-Base interactions energy: -222.139 where: short stacking energy: -95.581 Base-Backbone interact. energy: -0.006 local terms energy: -110.898757 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -335.735899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.735899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.930171 (E_RNA) where: Base-Base interactions energy: -241.618 where: short stacking energy: -102.094 Base-Backbone interact. energy: 1.963 local terms energy: -96.274800 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -27.904 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -293.444238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.444238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.929247 (E_RNA) where: Base-Base interactions energy: -197.691 where: short stacking energy: -80.744 Base-Backbone interact. energy: -0.223 local terms energy: -99.015195 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -396.067353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.067353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.238719 (E_RNA) where: Base-Base interactions energy: -265.282 where: short stacking energy: -118.365 Base-Backbone interact. energy: -0.259 local terms energy: -130.697909 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -380.443021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.443021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.569859 (E_RNA) where: Base-Base interactions energy: -269.099 where: short stacking energy: -117.389 Base-Backbone interact. energy: 0.050 local terms energy: -111.520291 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -30.510 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -376.294797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.294797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.599552 (E_RNA) where: Base-Base interactions energy: -254.390 where: short stacking energy: -111.129 Base-Backbone interact. energy: -0.412 local terms energy: -121.797063 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -359.549588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.549588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.568595 (E_RNA) where: Base-Base interactions energy: -245.032 where: short stacking energy: -105.884 Base-Backbone interact. energy: -0.085 local terms energy: -114.451815 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -375.673195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.673195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.834408 (E_RNA) where: Base-Base interactions energy: -256.536 where: short stacking energy: -111.134 Base-Backbone interact. energy: -0.119 local terms energy: -119.178652 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -35.118 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: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -355.985986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.985986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.157859 (E_RNA) where: Base-Base interactions energy: -238.261 where: short stacking energy: -98.592 Base-Backbone interact. energy: -0.026 local terms energy: -117.870019 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -34.556 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: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -347.888808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.888808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.030189 (E_RNA) where: Base-Base interactions energy: -241.676 where: short stacking energy: -106.398 Base-Backbone interact. energy: -0.502 local terms energy: -105.851628 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -352.571221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.571221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.700754 (E_RNA) where: Base-Base interactions energy: -242.759 where: short stacking energy: -102.196 Base-Backbone interact. energy: -0.069 local terms energy: -109.872582 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -337.574669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.574669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.676285 (E_RNA) where: Base-Base interactions energy: -230.251 where: short stacking energy: -100.913 Base-Backbone interact. energy: -0.850 local terms energy: -106.575392 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -325.800397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.800397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.026822 (E_RNA) where: Base-Base interactions energy: -223.888 where: short stacking energy: -99.742 Base-Backbone interact. energy: -0.016 local terms energy: -102.122996 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -29.772 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: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -386.258053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.258053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.407423 (E_RNA) where: Base-Base interactions energy: -263.458 where: short stacking energy: -118.145 Base-Backbone interact. energy: -0.339 local terms energy: -122.610135 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -381.358850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.358850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.558122 (E_RNA) where: Base-Base interactions energy: -261.041 where: short stacking energy: -113.022 Base-Backbone interact. energy: -0.328 local terms energy: -120.188689 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -34.442 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: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -373.179969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.179969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.186403 (E_RNA) where: Base-Base interactions energy: -253.507 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.012 local terms energy: -119.666889 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -380.374283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.374283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.409613 (E_RNA) where: Base-Base interactions energy: -261.705 where: short stacking energy: -109.456 Base-Backbone interact. energy: -0.780 local terms energy: -117.924818 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -369.961496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.961496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.114803 (E_RNA) where: Base-Base interactions energy: -257.195 where: short stacking energy: -111.235 Base-Backbone interact. energy: -0.239 local terms energy: -112.680670 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -347.846896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.846896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.108161 (E_RNA) where: Base-Base interactions energy: -230.360 where: short stacking energy: -104.100 Base-Backbone interact. energy: -0.610 local terms energy: -117.138097 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -32.089 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: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -359.267949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.267949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.724197 (E_RNA) where: Base-Base interactions energy: -248.145 where: short stacking energy: -118.061 Base-Backbone interact. energy: -0.058 local terms energy: -111.520850 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -32.204 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: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -325.327746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.327746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.861317 (E_RNA) where: Base-Base interactions energy: -220.619 where: short stacking energy: -97.252 Base-Backbone interact. energy: 1.229 local terms energy: -106.471743 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -25.701 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: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -333.379922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.379922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.485926 (E_RNA) where: Base-Base interactions energy: -230.246 where: short stacking energy: -109.571 Base-Backbone interact. energy: -0.102 local terms energy: -103.137157 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -331.990051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.990051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.448042 (E_RNA) where: Base-Base interactions energy: -238.340 where: short stacking energy: -113.931 Base-Backbone interact. energy: -0.288 local terms energy: -93.820646 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -27.513 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -396.086130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.086130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.184287 (E_RNA) where: Base-Base interactions energy: -267.779 where: short stacking energy: -120.524 Base-Backbone interact. energy: -0.625 local terms energy: -127.780962 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -387.153882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.153882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.263164 (E_RNA) where: Base-Base interactions energy: -256.404 where: short stacking energy: -120.792 Base-Backbone interact. energy: -0.013 local terms energy: -130.845630 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -378.964795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.964795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.141920 (E_RNA) where: Base-Base interactions energy: -260.688 where: short stacking energy: -122.763 Base-Backbone interact. energy: -0.057 local terms energy: -118.396432 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -38.057 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: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -362.722575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.722575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.194353 (E_RNA) where: Base-Base interactions energy: -246.207 where: short stacking energy: -109.590 Base-Backbone interact. energy: -0.686 local terms energy: -116.301039 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -372.343393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.343393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.477731 (E_RNA) where: Base-Base interactions energy: -261.951 where: short stacking energy: -113.391 Base-Backbone interact. energy: 0.175 local terms energy: -110.701473 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -351.047084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.047084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.644439 (E_RNA) where: Base-Base interactions energy: -233.946 where: short stacking energy: -109.167 Base-Backbone interact. energy: -0.141 local terms energy: -117.557235 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -32.004 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: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -346.758456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.758456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.336997 (E_RNA) where: Base-Base interactions energy: -233.825 where: short stacking energy: -106.917 Base-Backbone interact. energy: -0.606 local terms energy: -112.905490 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -29.001 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: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -341.827267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.827267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.092716 (E_RNA) where: Base-Base interactions energy: -232.931 where: short stacking energy: -107.096 Base-Backbone interact. energy: 2.933 local terms energy: -112.094982 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -337.198626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.198626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.369239 (E_RNA) where: Base-Base interactions energy: -248.507 where: short stacking energy: -111.445 Base-Backbone interact. energy: -0.011 local terms energy: -88.851421 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -11.415 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -326.211650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.211650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.742548 (E_RNA) where: Base-Base interactions energy: -221.903 where: short stacking energy: -97.340 Base-Backbone interact. energy: -0.002 local terms energy: -104.837898 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -33.048 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: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -395.138954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.138954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.211737 (E_RNA) where: Base-Base interactions energy: -272.342 where: short stacking energy: -119.531 Base-Backbone interact. energy: -0.812 local terms energy: -122.057454 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -390.251377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.251377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.348394 (E_RNA) where: Base-Base interactions energy: -262.421 where: short stacking energy: -113.899 Base-Backbone interact. energy: -0.001 local terms energy: -127.927192 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -370.831744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.831744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.965535 (E_RNA) where: Base-Base interactions energy: -248.798 where: short stacking energy: -109.855 Base-Backbone interact. energy: -0.415 local terms energy: -121.752717 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -355.831301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.831301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.295342 (E_RNA) where: Base-Base interactions energy: -240.897 where: short stacking energy: -111.246 Base-Backbone interact. energy: -0.798 local terms energy: -114.600339 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -29.525 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: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -369.858899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.858899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.114112 (E_RNA) where: Base-Base interactions energy: -255.796 where: short stacking energy: -109.616 Base-Backbone interact. energy: -0.123 local terms energy: -114.194689 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -35.833 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: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -350.349921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.349921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.859267 (E_RNA) where: Base-Base interactions energy: -227.583 where: short stacking energy: -100.482 Base-Backbone interact. energy: -0.086 local terms energy: -123.190039 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -34.099 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: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -345.771858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.771858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.243696 (E_RNA) where: Base-Base interactions energy: -234.572 where: short stacking energy: -105.329 Base-Backbone interact. energy: -0.004 local terms energy: -111.668216 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -36.298 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: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -339.166613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.166613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.293468 (E_RNA) where: Base-Base interactions energy: -231.556 where: short stacking energy: -103.304 Base-Backbone interact. energy: -0.036 local terms energy: -107.701532 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -32.059 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: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -329.752877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.752877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.780326 (E_RNA) where: Base-Base interactions energy: -236.236 where: short stacking energy: -96.695 Base-Backbone interact. energy: -0.213 local terms energy: -93.331987 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -348.334635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.334635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.709595 (E_RNA) where: Base-Base interactions energy: -237.093 where: short stacking energy: -100.165 Base-Backbone interact. energy: -0.135 local terms energy: -111.482281 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -385.774252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.774252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.007868 (E_RNA) where: Base-Base interactions energy: -260.607 where: short stacking energy: -116.257 Base-Backbone interact. energy: -0.848 local terms energy: -124.552469 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -383.812375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.812375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.526555 (E_RNA) where: Base-Base interactions energy: -267.778 where: short stacking energy: -123.423 Base-Backbone interact. energy: -0.341 local terms energy: -116.407593 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -36.096 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: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -388.370866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.370866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.489634 (E_RNA) where: Base-Base interactions energy: -265.119 where: short stacking energy: -117.754 Base-Backbone interact. energy: -0.013 local terms energy: -123.358056 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -36.481 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: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -368.591542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.591542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.958110 (E_RNA) where: Base-Base interactions energy: -248.166 where: short stacking energy: -109.940 Base-Backbone interact. energy: -0.200 local terms energy: -120.592013 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -32.782 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: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -361.627190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.627190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.885733 (E_RNA) where: Base-Base interactions energy: -245.465 where: short stacking energy: -109.382 Base-Backbone interact. energy: -0.854 local terms energy: -115.566939 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -27.022 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: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -354.846593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.846593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.009324 (E_RNA) where: Base-Base interactions energy: -249.249 where: short stacking energy: -110.881 Base-Backbone interact. energy: -0.598 local terms energy: -105.161679 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -36.203 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: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -349.798797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.798797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.078702 (E_RNA) where: Base-Base interactions energy: -236.289 where: short stacking energy: -107.396 Base-Backbone interact. energy: -0.244 local terms energy: -113.546418 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -32.244 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -354.883068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.883068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.204355 (E_RNA) where: Base-Base interactions energy: -236.206 where: short stacking energy: -110.506 Base-Backbone interact. energy: -0.021 local terms energy: -118.978111 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -324.971709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.971709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.739980 (E_RNA) where: Base-Base interactions energy: -223.474 where: short stacking energy: -102.608 Base-Backbone interact. energy: 0.566 local terms energy: -102.831611 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -24.714 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: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -332.521904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.521904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.742378 (E_RNA) where: Base-Base interactions energy: -229.020 where: short stacking energy: -102.034 Base-Backbone interact. energy: -0.012 local terms energy: -103.709627 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -34.252 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: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -396.050316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.050316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.107301 (E_RNA) where: Base-Base interactions energy: -261.991 where: short stacking energy: -121.614 Base-Backbone interact. energy: -0.013 local terms energy: -134.102990 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -39.581 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: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -389.604886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.604886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.677774 (E_RNA) where: Base-Base interactions energy: -263.761 where: short stacking energy: -110.260 Base-Backbone interact. energy: -0.000 local terms energy: -125.916626 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -375.703983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.703983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.040302 (E_RNA) where: Base-Base interactions energy: -252.313 where: short stacking energy: -110.144 Base-Backbone interact. energy: -0.440 local terms energy: -123.286598 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -34.266 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: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -366.565952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.565952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.712649 (E_RNA) where: Base-Base interactions energy: -244.684 where: short stacking energy: -111.588 Base-Backbone interact. energy: -1.151 local terms energy: -120.877821 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -35.806 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: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -359.182393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.182393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.379948 (E_RNA) where: Base-Base interactions energy: -250.559 where: short stacking energy: -106.965 Base-Backbone interact. energy: -0.150 local terms energy: -108.671523 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -30.432 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: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -337.058421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.058421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.123347 (E_RNA) where: Base-Base interactions energy: -224.311 where: short stacking energy: -97.323 Base-Backbone interact. energy: -0.183 local terms energy: -112.629567 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -27.840 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: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -344.574793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.574793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.677227 (E_RNA) where: Base-Base interactions energy: -239.882 where: short stacking energy: -109.601 Base-Backbone interact. energy: -0.108 local terms energy: -104.686812 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -349.112080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.112080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.309139 (E_RNA) where: Base-Base interactions energy: -242.782 where: short stacking energy: -104.876 Base-Backbone interact. energy: -0.536 local terms energy: -105.991057 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -33.671 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: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -330.911992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.911992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.099809 (E_RNA) where: Base-Base interactions energy: -230.687 where: short stacking energy: -101.848 Base-Backbone interact. energy: -0.013 local terms energy: -100.399686 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -326.855866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.855866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.033638 (E_RNA) where: Base-Base interactions energy: -221.090 where: short stacking energy: -101.934 Base-Backbone interact. energy: -2.608 local terms energy: -103.335862 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -395.084180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.084180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.287042 (E_RNA) where: Base-Base interactions energy: -263.839 where: short stacking energy: -123.042 Base-Backbone interact. energy: -0.007 local terms energy: -131.440495 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -389.675174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.675174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.116820 (E_RNA) where: Base-Base interactions energy: -264.371 where: short stacking energy: -124.299 Base-Backbone interact. energy: -0.291 local terms energy: -125.454249 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -375.687920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.687920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.954579 (E_RNA) where: Base-Base interactions energy: -259.927 where: short stacking energy: -115.142 Base-Backbone interact. energy: -1.600 local terms energy: -114.427266 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -35.336 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: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -364.085448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.085448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.869699 (E_RNA) where: Base-Base interactions energy: -241.620 where: short stacking energy: -112.381 Base-Backbone interact. energy: -0.002 local terms energy: -123.247051 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -35.024 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: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -365.056520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.056520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.391686 (E_RNA) where: Base-Base interactions energy: -247.543 where: short stacking energy: -114.584 Base-Backbone interact. energy: -0.746 local terms energy: -117.103212 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -339.077542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.077542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.849944 (E_RNA) where: Base-Base interactions energy: -227.026 where: short stacking energy: -98.336 Base-Backbone interact. energy: -0.101 local terms energy: -112.722588 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -32.333 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: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -343.481643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.481643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.891666 (E_RNA) where: Base-Base interactions energy: -236.115 where: short stacking energy: -101.957 Base-Backbone interact. energy: 0.214 local terms energy: -107.990531 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -26.958 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -340.385874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.385874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.513734 (E_RNA) where: Base-Base interactions energy: -233.824 where: short stacking energy: -98.000 Base-Backbone interact. energy: -0.121 local terms energy: -106.568349 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -307.102958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.102958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.638181 (E_RNA) where: Base-Base interactions energy: -212.726 where: short stacking energy: -91.636 Base-Backbone interact. energy: -0.424 local terms energy: -94.487942 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -334.723731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.723731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.851543 (E_RNA) where: Base-Base interactions energy: -222.396 where: short stacking energy: -95.867 Base-Backbone interact. energy: -0.821 local terms energy: -111.634977 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -399.639514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.639514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.679802 (E_RNA) where: Base-Base interactions energy: -277.117 where: short stacking energy: -124.739 Base-Backbone interact. energy: -0.000 local terms energy: -122.562762 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -384.393724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.393724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.510245 (E_RNA) where: Base-Base interactions energy: -260.703 where: short stacking energy: -114.139 Base-Backbone interact. energy: -0.133 local terms energy: -123.673509 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -35.380 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: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -383.224458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.224458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.313035 (E_RNA) where: Base-Base interactions energy: -258.953 where: short stacking energy: -114.122 Base-Backbone interact. energy: -0.002 local terms energy: -124.358585 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -36.967 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: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -373.741591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.741591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.938084 (E_RNA) where: Base-Base interactions energy: -253.776 where: short stacking energy: -119.990 Base-Backbone interact. energy: -0.589 local terms energy: -119.572917 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -36.280 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: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -362.332032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.332032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.699945 (E_RNA) where: Base-Base interactions energy: -246.077 where: short stacking energy: -105.715 Base-Backbone interact. energy: -0.070 local terms energy: -116.553688 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -33.388 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: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -351.717865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.717865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.220223 (E_RNA) where: Base-Base interactions energy: -244.365 where: short stacking energy: -108.057 Base-Backbone interact. energy: -0.050 local terms energy: -107.805064 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -32.122 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: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -343.404721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.404721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.616828 (E_RNA) where: Base-Base interactions energy: -232.416 where: short stacking energy: -104.677 Base-Backbone interact. energy: -0.621 local terms energy: -110.579854 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -31.248 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: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -340.722743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.722743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.069344 (E_RNA) where: Base-Base interactions energy: -232.306 where: short stacking energy: -97.992 Base-Backbone interact. energy: -0.113 local terms energy: -108.649600 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -335.492470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.492470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.339504 (E_RNA) where: Base-Base interactions energy: -226.228 where: short stacking energy: -101.212 Base-Backbone interact. energy: -0.016 local terms energy: -110.095170 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -32.796 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: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -292.783466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.783466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.949756 (E_RNA) where: Base-Base interactions energy: -209.724 where: short stacking energy: -81.149 Base-Backbone interact. energy: 5.479 local terms energy: -88.704226 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -393.441623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.441623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.516505 (E_RNA) where: Base-Base interactions energy: -265.869 where: short stacking energy: -123.078 Base-Backbone interact. energy: -0.654 local terms energy: -126.993137 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -385.664672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.664672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.914320 (E_RNA) where: Base-Base interactions energy: -263.504 where: short stacking energy: -119.656 Base-Backbone interact. energy: -0.294 local terms energy: -122.116343 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -376.323972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.323972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.592545 (E_RNA) where: Base-Base interactions energy: -262.904 where: short stacking energy: -114.900 Base-Backbone interact. energy: -0.374 local terms energy: -113.314915 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -34.470 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: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -385.425346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.425346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.511252 (E_RNA) where: Base-Base interactions energy: -257.166 where: short stacking energy: -116.994 Base-Backbone interact. energy: -0.007 local terms energy: -128.338291 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -364.940736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.940736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.442228 (E_RNA) where: Base-Base interactions energy: -247.712 where: short stacking energy: -109.856 Base-Backbone interact. energy: -0.039 local terms energy: -117.690454 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -35.683 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: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -343.412323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.412323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.583936 (E_RNA) where: Base-Base interactions energy: -234.745 where: short stacking energy: -97.554 Base-Backbone interact. energy: -0.194 local terms energy: -108.644340 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -30.197 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: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -348.428398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.428398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.996415 (E_RNA) where: Base-Base interactions energy: -238.909 where: short stacking energy: -108.908 Base-Backbone interact. energy: -0.001 local terms energy: -110.085828 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -32.561 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: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -336.512049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.512049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.966293 (E_RNA) where: Base-Base interactions energy: -236.246 where: short stacking energy: -100.189 Base-Backbone interact. energy: -0.156 local terms energy: -100.564598 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -27.701 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: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -334.004392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.004392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.369865 (E_RNA) where: Base-Base interactions energy: -241.517 where: short stacking energy: -105.039 Base-Backbone interact. energy: -0.034 local terms energy: -92.818107 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -30.945 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: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -329.537876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.537876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.006161 (E_RNA) where: Base-Base interactions energy: -222.925 where: short stacking energy: -101.504 Base-Backbone interact. energy: -0.582 local terms energy: -106.498256 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -30.998 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: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -393.194612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.194612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.310795 (E_RNA) where: Base-Base interactions energy: -270.536 where: short stacking energy: -121.606 Base-Backbone interact. energy: -0.171 local terms energy: -122.603826 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -36.204 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: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -392.500347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.500347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.059829 (E_RNA) where: Base-Base interactions energy: -266.567 where: short stacking energy: -126.362 Base-Backbone interact. energy: -0.001 local terms energy: -126.491483 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -381.068777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.068777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.105329 (E_RNA) where: Base-Base interactions energy: -252.577 where: short stacking energy: -114.605 Base-Backbone interact. energy: -0.259 local terms energy: -128.269230 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -370.035365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.035365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.145707 (E_RNA) where: Base-Base interactions energy: -249.437 where: short stacking energy: -111.143 Base-Backbone interact. energy: -0.016 local terms energy: -120.692327 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -365.101665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.101665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.202939 (E_RNA) where: Base-Base interactions energy: -240.115 where: short stacking energy: -106.912 Base-Backbone interact. energy: -0.147 local terms energy: -124.941310 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -355.514092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.514092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.877435 (E_RNA) where: Base-Base interactions energy: -245.384 where: short stacking energy: -101.984 Base-Backbone interact. energy: 0.264 local terms energy: -110.757060 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -29.269 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: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -334.985689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.985689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.685107 (E_RNA) where: Base-Base interactions energy: -228.726 where: short stacking energy: -99.250 Base-Backbone interact. energy: -0.143 local terms energy: -106.816041 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -26.449 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: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -330.897641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.897641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.130029 (E_RNA) where: Base-Base interactions energy: -228.497 where: short stacking energy: -93.852 Base-Backbone interact. energy: -0.027 local terms energy: -102.605747 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -30.813 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: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -336.852031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.852031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.348461 (E_RNA) where: Base-Base interactions energy: -235.400 where: short stacking energy: -101.681 Base-Backbone interact. energy: -0.124 local terms energy: -101.824788 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -30.046 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: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -320.682783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.682783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.829604 (E_RNA) where: Base-Base interactions energy: -222.253 where: short stacking energy: -90.347 Base-Backbone interact. energy: -0.539 local terms energy: -98.037556 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -25.230 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: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -376.618611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.618611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.813289 (E_RNA) where: Base-Base interactions energy: -258.234 where: short stacking energy: -114.253 Base-Backbone interact. energy: -1.079 local terms energy: -117.500858 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -30.128 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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -384.542826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.542826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.587638 (E_RNA) where: Base-Base interactions energy: -260.458 where: short stacking energy: -117.456 Base-Backbone interact. energy: -0.746 local terms energy: -123.383886 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -377.209184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.209184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.475512 (E_RNA) where: Base-Base interactions energy: -256.161 where: short stacking energy: -118.236 Base-Backbone interact. energy: -0.008 local terms energy: -121.305944 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -36.715 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: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -373.840276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.840276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.998904 (E_RNA) where: Base-Base interactions energy: -252.692 where: short stacking energy: -109.908 Base-Backbone interact. energy: -0.319 local terms energy: -120.987716 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -30.965 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: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -363.724019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.724019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.883296 (E_RNA) where: Base-Base interactions energy: -241.071 where: short stacking energy: -104.575 Base-Backbone interact. energy: -0.821 local terms energy: -121.991143 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -35.943 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: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -375.397574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.397574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.446740 (E_RNA) where: Base-Base interactions energy: -254.226 where: short stacking energy: -115.846 Base-Backbone interact. energy: -0.432 local terms energy: -120.789154 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -355.774693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.774693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.940174 (E_RNA) where: Base-Base interactions energy: -240.025 where: short stacking energy: -102.420 Base-Backbone interact. energy: -0.293 local terms energy: -115.622554 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -32.929 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: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -332.756270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.756270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.885561 (E_RNA) where: Base-Base interactions energy: -238.112 where: short stacking energy: -104.519 Base-Backbone interact. energy: -0.009 local terms energy: -94.764796 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -11.179 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -337.041686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.041686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.245279 (E_RNA) where: Base-Base interactions energy: -233.057 where: short stacking energy: -106.120 Base-Backbone interact. energy: 0.204 local terms energy: -104.391901 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -36.600 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: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -327.257056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.257056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.666052 (E_RNA) where: Base-Base interactions energy: -226.016 where: short stacking energy: -99.231 Base-Backbone interact. energy: -0.014 local terms energy: -101.635672 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -391.579088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.579088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.591893 (E_RNA) where: Base-Base interactions energy: -260.206 where: short stacking energy: -118.901 Base-Backbone interact. energy: -0.247 local terms energy: -131.139134 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -384.033438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.033438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.140457 (E_RNA) where: Base-Base interactions energy: -263.838 where: short stacking energy: -117.841 Base-Backbone interact. energy: -0.149 local terms energy: -120.154082 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -378.467636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.467636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.489793 (E_RNA) where: Base-Base interactions energy: -270.333 where: short stacking energy: -123.476 Base-Backbone interact. energy: -0.014 local terms energy: -108.142401 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -370.060229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.060229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.640412 (E_RNA) where: Base-Base interactions energy: -248.599 where: short stacking energy: -113.602 Base-Backbone interact. energy: -0.156 local terms energy: -121.884819 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -32.816 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: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -373.953587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.953587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.028461 (E_RNA) where: Base-Base interactions energy: -252.121 where: short stacking energy: -115.303 Base-Backbone interact. energy: -0.413 local terms energy: -121.494366 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -350.197541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.197541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.638670 (E_RNA) where: Base-Base interactions energy: -239.274 where: short stacking energy: -100.020 Base-Backbone interact. energy: -0.002 local terms energy: -111.362262 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -339.972602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.972602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.316780 (E_RNA) where: Base-Base interactions energy: -236.205 where: short stacking energy: -105.962 Base-Backbone interact. energy: -0.462 local terms energy: -103.650249 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -30.543 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: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -341.761358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.761358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.041083 (E_RNA) where: Base-Base interactions energy: -229.964 where: short stacking energy: -102.489 Base-Backbone interact. energy: 0.042 local terms energy: -112.119373 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -31.413 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: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -333.686422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.686422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.302430 (E_RNA) where: Base-Base interactions energy: -221.696 where: short stacking energy: -91.587 Base-Backbone interact. energy: -0.314 local terms energy: -112.292436 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -32.029 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: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -302.584108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.584108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.722557 (E_RNA) where: Base-Base interactions energy: -193.584 where: short stacking energy: -84.190 Base-Backbone interact. energy: -0.583 local terms energy: -109.555329 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -385.744499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.744499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.888163 (E_RNA) where: Base-Base interactions energy: -266.006 where: short stacking energy: -115.616 Base-Backbone interact. energy: -0.027 local terms energy: -119.855015 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -376.137863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.137863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.177186 (E_RNA) where: Base-Base interactions energy: -258.774 where: short stacking energy: -119.549 Base-Backbone interact. energy: -0.072 local terms energy: -117.331814 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -374.741142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.741142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.819629 (E_RNA) where: Base-Base interactions energy: -259.111 where: short stacking energy: -117.452 Base-Backbone interact. energy: -0.578 local terms energy: -115.131072 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -369.334065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.334065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.696361 (E_RNA) where: Base-Base interactions energy: -247.055 where: short stacking energy: -114.667 Base-Backbone interact. energy: -1.866 local terms energy: -120.774746 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -359.179751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.179751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.411005 (E_RNA) where: Base-Base interactions energy: -244.662 where: short stacking energy: -110.601 Base-Backbone interact. energy: -0.949 local terms energy: -113.799805 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -29.021 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: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -354.275961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.275961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.421244 (E_RNA) where: Base-Base interactions energy: -236.034 where: short stacking energy: -106.724 Base-Backbone interact. energy: -0.069 local terms energy: -118.317404 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -33.356 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: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -340.009717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.009717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.125542 (E_RNA) where: Base-Base interactions energy: -238.821 where: short stacking energy: -97.822 Base-Backbone interact. energy: -0.110 local terms energy: -101.194342 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -24.317 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: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -340.099065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.099065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.373687 (E_RNA) where: Base-Base interactions energy: -240.322 where: short stacking energy: -101.807 Base-Backbone interact. energy: -0.625 local terms energy: -99.427210 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -28.391 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: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -337.354319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.354319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.485515 (E_RNA) where: Base-Base interactions energy: -235.519 where: short stacking energy: -102.542 Base-Backbone interact. energy: -0.052 local terms energy: -101.914720 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -286.423527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.423527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.792100 (E_RNA) where: Base-Base interactions energy: -191.922 where: short stacking energy: -81.995 Base-Backbone interact. energy: -0.741 local terms energy: -97.129908 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -403.011763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.011763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.179182 (E_RNA) where: Base-Base interactions energy: -270.745 where: short stacking energy: -121.794 Base-Backbone interact. energy: 0.533 local terms energy: -132.967587 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -37.553 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: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -393.760651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.760651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.801902 (E_RNA) where: Base-Base interactions energy: -266.243 where: short stacking energy: -121.832 Base-Backbone interact. energy: 0.099 local terms energy: -127.657415 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -38.458 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: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -375.923096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.923096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.234863 (E_RNA) where: Base-Base interactions energy: -247.434 where: short stacking energy: -109.359 Base-Backbone interact. energy: -0.292 local terms energy: -128.508529 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -365.108228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.108228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.224496 (E_RNA) where: Base-Base interactions energy: -243.968 where: short stacking energy: -111.239 Base-Backbone interact. energy: -0.808 local terms energy: -120.448136 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -29.410 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: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -366.635713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.635713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.879039 (E_RNA) where: Base-Base interactions energy: -245.909 where: short stacking energy: -111.786 Base-Backbone interact. energy: -0.201 local terms energy: -120.769077 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -359.267322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.267322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.587246 (E_RNA) where: Base-Base interactions energy: -237.769 where: short stacking energy: -104.407 Base-Backbone interact. energy: -0.635 local terms energy: -121.183355 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -355.214603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.214603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.406828 (E_RNA) where: Base-Base interactions energy: -242.542 where: short stacking energy: -112.838 Base-Backbone interact. energy: -0.166 local terms energy: -112.698979 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -32.616 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: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -331.080089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.080089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.230438 (E_RNA) where: Base-Base interactions energy: -237.252 where: short stacking energy: -104.830 Base-Backbone interact. energy: -0.059 local terms energy: -93.919466 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -11.427 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -33.609 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: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -343.816492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.816492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.988668 (E_RNA) where: Base-Base interactions energy: -237.395 where: short stacking energy: -93.885 Base-Backbone interact. energy: -0.016 local terms energy: -106.577888 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -285.490438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.490438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.583508 (E_RNA) where: Base-Base interactions energy: -201.239 where: short stacking energy: -81.375 Base-Backbone interact. energy: -0.190 local terms energy: -84.154444 where: bonds (distance) C4'-P energy: -7.806 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -393.620841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.620841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.629249 (E_RNA) where: Base-Base interactions energy: -267.807 where: short stacking energy: -125.106 Base-Backbone interact. energy: -0.001 local terms energy: -125.821017 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -383.157265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.157265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.437613 (E_RNA) where: Base-Base interactions energy: -253.726 where: short stacking energy: -113.769 Base-Backbone interact. energy: -0.175 local terms energy: -129.536359 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -381.240736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.240736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.447746 (E_RNA) where: Base-Base interactions energy: -258.227 where: short stacking energy: -114.726 Base-Backbone interact. energy: -0.033 local terms energy: -123.187375 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -380.872545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.872545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.986364 (E_RNA) where: Base-Base interactions energy: -254.383 where: short stacking energy: -112.992 Base-Backbone interact. energy: -0.088 local terms energy: -126.514934 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -361.900771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.900771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.931361 (E_RNA) where: Base-Base interactions energy: -242.905 where: short stacking energy: -107.054 Base-Backbone interact. energy: -0.003 local terms energy: -119.023758 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -355.012603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.012603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.135650 (E_RNA) where: Base-Base interactions energy: -238.390 where: short stacking energy: -104.218 Base-Backbone interact. energy: -0.247 local terms energy: -116.498478 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -34.112 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: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -340.782329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.782329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.792146 (E_RNA) where: Base-Base interactions energy: -238.760 where: short stacking energy: -100.710 Base-Backbone interact. energy: -0.172 local terms energy: -101.859692 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -11.052 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -344.577973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.577973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.875451 (E_RNA) where: Base-Base interactions energy: -236.032 where: short stacking energy: -105.129 Base-Backbone interact. energy: -0.186 local terms energy: -108.657885 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -322.403365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.403365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.748085 (E_RNA) where: Base-Base interactions energy: -225.134 where: short stacking energy: -98.670 Base-Backbone interact. energy: -0.252 local terms energy: -97.362285 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -321.808893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.808893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.205733 (E_RNA) where: Base-Base interactions energy: -217.615 where: short stacking energy: -85.331 Base-Backbone interact. energy: -0.420 local terms energy: -104.171554 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -29.545 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: 440 Temperature: 0.900000 Total energy: -396.795921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.795921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.835689 (E_RNA) where: Base-Base interactions energy: -266.190 where: short stacking energy: -120.263 Base-Backbone interact. energy: -0.005 local terms energy: -130.640683 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -393.070804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.070804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.209451 (E_RNA) where: Base-Base interactions energy: -265.828 where: short stacking energy: -121.419 Base-Backbone interact. energy: -0.504 local terms energy: -126.877899 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -374.637819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.637819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.728999 (E_RNA) where: Base-Base interactions energy: -251.999 where: short stacking energy: -112.571 Base-Backbone interact. energy: -0.353 local terms energy: -122.377332 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -366.981748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.981748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.135472 (E_RNA) where: Base-Base interactions energy: -249.823 where: short stacking energy: -108.070 Base-Backbone interact. energy: -0.045 local terms energy: -117.267351 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -30.099 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: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -364.180275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.180275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.346900 (E_RNA) where: Base-Base interactions energy: -253.601 where: short stacking energy: -116.292 Base-Backbone interact. energy: -0.604 local terms energy: -110.141872 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -32.562 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: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -357.884389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.884389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.942093 (E_RNA) where: Base-Base interactions energy: -241.122 where: short stacking energy: -106.293 Base-Backbone interact. energy: -0.463 local terms energy: -116.356868 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -342.119756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.119756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.692887 (E_RNA) where: Base-Base interactions energy: -237.028 where: short stacking energy: -104.367 Base-Backbone interact. energy: -0.295 local terms energy: -105.369202 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -30.612 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: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -339.852321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.852321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.042797 (E_RNA) where: Base-Base interactions energy: -230.683 where: short stacking energy: -94.775 Base-Backbone interact. energy: -0.774 local terms energy: -108.585495 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -338.765881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.765881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.890021 (E_RNA) where: Base-Base interactions energy: -234.038 where: short stacking energy: -103.804 Base-Backbone interact. energy: -0.077 local terms energy: -104.775358 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -331.547186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.547186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.193326 (E_RNA) where: Base-Base interactions energy: -228.255 where: short stacking energy: -101.627 Base-Backbone interact. energy: -0.014 local terms energy: -103.924337 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -31.151 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: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -392.350264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.350264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.628227 (E_RNA) where: Base-Base interactions energy: -260.313 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.005 local terms energy: -132.310463 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -38.771 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: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -377.464510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.464510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.503960 (E_RNA) where: Base-Base interactions energy: -256.500 where: short stacking energy: -118.453 Base-Backbone interact. energy: -0.645 local terms energy: -120.359776 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -380.543336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.543336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.747161 (E_RNA) where: Base-Base interactions energy: -254.900 where: short stacking energy: -118.528 Base-Backbone interact. energy: -0.019 local terms energy: -125.828592 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -363.387974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.387974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.656604 (E_RNA) where: Base-Base interactions energy: -246.685 where: short stacking energy: -102.301 Base-Backbone interact. energy: -0.100 local terms energy: -116.871902 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -32.555 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: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -350.359577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.359577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.528506 (E_RNA) where: Base-Base interactions energy: -235.780 where: short stacking energy: -104.403 Base-Backbone interact. energy: -0.437 local terms energy: -114.312192 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -29.854 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -360.073808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.073808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.482455 (E_RNA) where: Base-Base interactions energy: -247.359 where: short stacking energy: -112.932 Base-Backbone interact. energy: -0.027 local terms energy: -113.096728 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -35.784 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: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -345.574584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.574584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.803804 (E_RNA) where: Base-Base interactions energy: -230.918 where: short stacking energy: -102.098 Base-Backbone interact. energy: -0.016 local terms energy: -114.870015 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -344.519359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.519359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.905438 (E_RNA) where: Base-Base interactions energy: -238.217 where: short stacking energy: -101.986 Base-Backbone interact. energy: -0.386 local terms energy: -106.302611 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -28.597 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: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -327.135345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.135345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.373285 (E_RNA) where: Base-Base interactions energy: -221.289 where: short stacking energy: -97.307 Base-Backbone interact. energy: -0.029 local terms energy: -106.054700 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -27.115 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: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -340.168607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.168607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.572470 (E_RNA) where: Base-Base interactions energy: -243.426 where: short stacking energy: -105.145 Base-Backbone interact. energy: -0.383 local terms energy: -96.763254 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -28.723 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -393.403953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.403953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.847020 (E_RNA) where: Base-Base interactions energy: -262.072 where: short stacking energy: -117.586 Base-Backbone interact. energy: -0.001 local terms energy: -131.774265 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -36.204 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: 442 Temperature: 0.950000 Total energy: -390.025841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.025841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.194309 (E_RNA) where: Base-Base interactions energy: -262.148 where: short stacking energy: -120.660 Base-Backbone interact. energy: -1.098 local terms energy: -126.948330 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -374.447645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.447645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.612860 (E_RNA) where: Base-Base interactions energy: -252.335 where: short stacking energy: -104.060 Base-Backbone interact. energy: -0.071 local terms energy: -122.207510 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -359.943326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.943326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.094119 (E_RNA) where: Base-Base interactions energy: -242.089 where: short stacking energy: -102.250 Base-Backbone interact. energy: -0.278 local terms energy: -117.727084 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -30.493 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: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -373.941981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.941981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.073240 (E_RNA) where: Base-Base interactions energy: -261.907 where: short stacking energy: -118.565 Base-Backbone interact. energy: 0.110 local terms energy: -112.275956 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -352.793641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.793641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.229108 (E_RNA) where: Base-Base interactions energy: -245.736 where: short stacking energy: -105.197 Base-Backbone interact. energy: -0.148 local terms energy: -107.344433 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -33.504 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: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -341.993147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.993147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.451690 (E_RNA) where: Base-Base interactions energy: -236.166 where: short stacking energy: -107.861 Base-Backbone interact. energy: -0.232 local terms energy: -106.054291 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -31.157 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: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -338.533941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.533941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.881114 (E_RNA) where: Base-Base interactions energy: -232.771 where: short stacking energy: -102.155 Base-Backbone interact. energy: -0.003 local terms energy: -106.106769 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -329.508228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.508228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.605760 (E_RNA) where: Base-Base interactions energy: -226.667 where: short stacking energy: -104.986 Base-Backbone interact. energy: -0.004 local terms energy: -103.934576 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -32.586 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: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -324.169744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.169744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.276719 (E_RNA) where: Base-Base interactions energy: -218.633 where: short stacking energy: -87.835 Base-Backbone interact. energy: -0.132 local terms energy: -105.511940 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -394.787756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.787756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.928913 (E_RNA) where: Base-Base interactions energy: -269.512 where: short stacking energy: -124.164 Base-Backbone interact. energy: -0.006 local terms energy: -125.410354 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -33.717 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: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -371.221081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.221081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.379525 (E_RNA) where: Base-Base interactions energy: -256.457 where: short stacking energy: -109.734 Base-Backbone interact. energy: -0.052 local terms energy: -114.870035 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -378.922271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.922271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.336043 (E_RNA) where: Base-Base interactions energy: -253.177 where: short stacking energy: -114.208 Base-Backbone interact. energy: -1.100 local terms energy: -125.059657 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -36.085 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: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -375.904959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.904959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.411401 (E_RNA) where: Base-Base interactions energy: -249.940 where: short stacking energy: -113.785 Base-Backbone interact. energy: -0.742 local terms energy: -125.728768 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -34.714 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: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -362.815617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.815617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.867250 (E_RNA) where: Base-Base interactions energy: -244.362 where: short stacking energy: -101.436 Base-Backbone interact. energy: -0.442 local terms energy: -118.063557 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -359.880398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.880398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.951494 (E_RNA) where: Base-Base interactions energy: -243.586 where: short stacking energy: -99.068 Base-Backbone interact. energy: 1.108 local terms energy: -117.474048 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -353.439438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.439438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.822787 (E_RNA) where: Base-Base interactions energy: -236.604 where: short stacking energy: -99.241 Base-Backbone interact. energy: -0.098 local terms energy: -117.121045 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -33.958 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: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -332.977954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.977954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.265539 (E_RNA) where: Base-Base interactions energy: -227.994 where: short stacking energy: -101.163 Base-Backbone interact. energy: 0.263 local terms energy: -105.534158 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -339.021032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.021032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.596787 (E_RNA) where: Base-Base interactions energy: -235.588 where: short stacking energy: -97.965 Base-Backbone interact. energy: -1.081 local terms energy: -102.928181 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -29.939 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: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -320.081308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.081308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.167382 (E_RNA) where: Base-Base interactions energy: -220.607 where: short stacking energy: -93.018 Base-Backbone interact. energy: -0.444 local terms energy: -99.116011 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -389.532247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.532247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.539588 (E_RNA) where: Base-Base interactions energy: -268.001 where: short stacking energy: -121.052 Base-Backbone interact. energy: 0.125 local terms energy: -121.663764 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -385.406642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.406642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.557456 (E_RNA) where: Base-Base interactions energy: -257.919 where: short stacking energy: -109.722 Base-Backbone interact. energy: -0.121 local terms energy: -127.517412 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -380.948040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.948040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.078171 (E_RNA) where: Base-Base interactions energy: -259.087 where: short stacking energy: -116.214 Base-Backbone interact. energy: -0.091 local terms energy: -121.899882 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -376.897128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.897128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.104624 (E_RNA) where: Base-Base interactions energy: -260.988 where: short stacking energy: -124.971 Base-Backbone interact. energy: 0.523 local terms energy: -116.639392 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -37.024 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: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -375.843398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.843398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.909993 (E_RNA) where: Base-Base interactions energy: -249.107 where: short stacking energy: -108.488 Base-Backbone interact. energy: -0.010 local terms energy: -126.792856 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -359.287582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.287582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.675552 (E_RNA) where: Base-Base interactions energy: -238.726 where: short stacking energy: -100.686 Base-Backbone interact. energy: -0.864 local terms energy: -120.085823 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -32.438 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: 444 Temperature: 1.200000 Total energy: -339.576941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.576941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.996651 (E_RNA) where: Base-Base interactions energy: -225.273 where: short stacking energy: -109.030 Base-Backbone interact. energy: -0.095 local terms energy: -114.628029 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -32.632 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: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -333.770177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.770177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.522959 (E_RNA) where: Base-Base interactions energy: -230.272 where: short stacking energy: -110.700 Base-Backbone interact. energy: -0.014 local terms energy: -104.236365 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -34.228 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: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -330.268421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.268421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.610080 (E_RNA) where: Base-Base interactions energy: -221.663 where: short stacking energy: -95.629 Base-Backbone interact. energy: -0.068 local terms energy: -108.878901 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -306.841637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.841637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.170261 (E_RNA) where: Base-Base interactions energy: -211.240 where: short stacking energy: -89.867 Base-Backbone interact. energy: -0.167 local terms energy: -95.763193 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -24.311 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: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -389.279543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.279543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.354215 (E_RNA) where: Base-Base interactions energy: -263.818 where: short stacking energy: -122.316 Base-Backbone interact. energy: -0.901 local terms energy: -124.635561 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -395.599026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.599026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.811849 (E_RNA) where: Base-Base interactions energy: -265.642 where: short stacking energy: -119.232 Base-Backbone interact. energy: -0.615 local terms energy: -129.555799 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -378.110692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.110692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.146723 (E_RNA) where: Base-Base interactions energy: -253.170 where: short stacking energy: -113.442 Base-Backbone interact. energy: -0.008 local terms energy: -124.968668 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -378.709507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.709507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.181206 (E_RNA) where: Base-Base interactions energy: -258.190 where: short stacking energy: -111.262 Base-Backbone interact. energy: -0.307 local terms energy: -120.684630 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -369.445824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.445824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.450478 (E_RNA) where: Base-Base interactions energy: -259.584 where: short stacking energy: -112.111 Base-Backbone interact. energy: -1.371 local terms energy: -108.495553 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -353.683908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.683908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.895108 (E_RNA) where: Base-Base interactions energy: -243.034 where: short stacking energy: -108.349 Base-Backbone interact. energy: -1.089 local terms energy: -109.771913 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -29.921 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -341.278343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.278343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.886735 (E_RNA) where: Base-Base interactions energy: -229.397 where: short stacking energy: -95.683 Base-Backbone interact. energy: -0.034 local terms energy: -112.455205 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -32.390 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: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -338.383046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.383046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.522918 (E_RNA) where: Base-Base interactions energy: -223.523 where: short stacking energy: -91.414 Base-Backbone interact. energy: -0.149 local terms energy: -114.851423 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -323.596105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.596105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.204081 (E_RNA) where: Base-Base interactions energy: -221.628 where: short stacking energy: -90.820 Base-Backbone interact. energy: -1.165 local terms energy: -101.410610 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -26.432 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: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -338.799408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.799408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.118652 (E_RNA) where: Base-Base interactions energy: -227.963 where: short stacking energy: -92.955 Base-Backbone interact. energy: 0.481 local terms energy: -111.636661 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -33.606 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: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -388.342894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.342894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.394189 (E_RNA) where: Base-Base interactions energy: -259.511 where: short stacking energy: -117.702 Base-Backbone interact. energy: -0.596 local terms energy: -128.286555 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -385.408982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.408982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.533160 (E_RNA) where: Base-Base interactions energy: -258.202 where: short stacking energy: -119.379 Base-Backbone interact. energy: -0.006 local terms energy: -127.324852 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -36.204 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: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -376.776529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.776529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.874958 (E_RNA) where: Base-Base interactions energy: -259.381 where: short stacking energy: -114.503 Base-Backbone interact. energy: -0.023 local terms energy: -117.471459 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -381.526909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.526909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.743745 (E_RNA) where: Base-Base interactions energy: -261.808 where: short stacking energy: -114.720 Base-Backbone interact. energy: -0.841 local terms energy: -119.095088 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -35.173 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: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -369.918339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.918339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.985608 (E_RNA) where: Base-Base interactions energy: -245.562 where: short stacking energy: -110.250 Base-Backbone interact. energy: -0.726 local terms energy: -123.697774 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -356.925330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.925330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.562886 (E_RNA) where: Base-Base interactions energy: -237.131 where: short stacking energy: -109.498 Base-Backbone interact. energy: 0.017 local terms energy: -120.448661 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -36.673 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: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -350.424880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.424880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.099702 (E_RNA) where: Base-Base interactions energy: -236.992 where: short stacking energy: -107.611 Base-Backbone interact. energy: -0.043 local terms energy: -114.064349 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -35.665 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: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -343.086484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.086484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.204325 (E_RNA) where: Base-Base interactions energy: -229.532 where: short stacking energy: -101.185 Base-Backbone interact. energy: -0.527 local terms energy: -113.145233 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -332.590484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.590484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.154258 (E_RNA) where: Base-Base interactions energy: -228.751 where: short stacking energy: -106.612 Base-Backbone interact. energy: -0.077 local terms energy: -104.325928 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -30.146 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: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -330.791153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.791153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.043534 (E_RNA) where: Base-Base interactions energy: -222.344 where: short stacking energy: -98.036 Base-Backbone interact. energy: -0.010 local terms energy: -108.689492 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -26.648 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: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -393.421416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.421416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.571191 (E_RNA) where: Base-Base interactions energy: -270.004 where: short stacking energy: -119.538 Base-Backbone interact. energy: -0.060 local terms energy: -123.507120 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -36.438 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: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -391.811612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.811612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.012156 (E_RNA) where: Base-Base interactions energy: -268.167 where: short stacking energy: -120.222 Base-Backbone interact. energy: -0.757 local terms energy: -123.088247 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -34.397 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: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -381.375102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.375102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.893631 (E_RNA) where: Base-Base interactions energy: -255.838 where: short stacking energy: -109.764 Base-Backbone interact. energy: -0.584 local terms energy: -125.471326 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -37.997 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: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -373.320929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.320929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.664064 (E_RNA) where: Base-Base interactions energy: -255.984 where: short stacking energy: -113.828 Base-Backbone interact. energy: -0.005 local terms energy: -117.674928 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -33.086 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: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -361.074265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.074265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.103146 (E_RNA) where: Base-Base interactions energy: -251.334 where: short stacking energy: -114.536 Base-Backbone interact. energy: -0.044 local terms energy: -110.725070 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -33.994 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: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -360.614604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.614604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.094547 (E_RNA) where: Base-Base interactions energy: -249.281 where: short stacking energy: -108.293 Base-Backbone interact. energy: -0.020 local terms energy: -111.793075 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -30.534 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: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -348.015795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.015795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.251605 (E_RNA) where: Base-Base interactions energy: -232.617 where: short stacking energy: -101.936 Base-Backbone interact. energy: -0.201 local terms energy: -115.433464 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -336.420350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.420350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.167268 (E_RNA) where: Base-Base interactions energy: -222.525 where: short stacking energy: -96.489 Base-Backbone interact. energy: -0.031 local terms energy: -114.610746 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -31.226 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: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -340.004100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.004100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.140171 (E_RNA) where: Base-Base interactions energy: -228.775 where: short stacking energy: -98.405 Base-Backbone interact. energy: -0.574 local terms energy: -110.790613 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -329.048784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.048784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.212100 (E_RNA) where: Base-Base interactions energy: -227.605 where: short stacking energy: -94.944 Base-Backbone interact. energy: -0.006 local terms energy: -101.600674 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -10.363 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -28.962 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: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -395.416859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.416859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.662258 (E_RNA) where: Base-Base interactions energy: -267.229 where: short stacking energy: -116.712 Base-Backbone interact. energy: -0.499 local terms energy: -127.934232 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -389.293988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.293988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.390336 (E_RNA) where: Base-Base interactions energy: -271.995 where: short stacking energy: -119.251 Base-Backbone interact. energy: -1.454 local terms energy: -115.941608 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -33.852 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: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -374.073714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.073714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.358462 (E_RNA) where: Base-Base interactions energy: -255.154 where: short stacking energy: -108.891 Base-Backbone interact. energy: -0.240 local terms energy: -118.964581 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -353.735218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.735218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.806566 (E_RNA) where: Base-Base interactions energy: -244.957 where: short stacking energy: -103.844 Base-Backbone interact. energy: -0.022 local terms energy: -108.827952 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -367.194783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.194783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.348921 (E_RNA) where: Base-Base interactions energy: -251.300 where: short stacking energy: -111.751 Base-Backbone interact. energy: -0.151 local terms energy: -115.898107 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -32.673 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: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -352.025388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.025388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.292616 (E_RNA) where: Base-Base interactions energy: -238.010 where: short stacking energy: -106.918 Base-Backbone interact. energy: -0.065 local terms energy: -114.216904 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -33.238 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: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -348.945023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.945023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.633297 (E_RNA) where: Base-Base interactions energy: -245.408 where: short stacking energy: -108.967 Base-Backbone interact. energy: -0.324 local terms energy: -103.901512 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -31.098 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: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -345.736504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.736504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.359512 (E_RNA) where: Base-Base interactions energy: -233.172 where: short stacking energy: -108.311 Base-Backbone interact. energy: -0.190 local terms energy: -112.997797 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -31.146 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: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -331.762997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.762997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.109534 (E_RNA) where: Base-Base interactions energy: -225.157 where: short stacking energy: -100.705 Base-Backbone interact. energy: -0.050 local terms energy: -106.902047 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -31.381 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: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -332.666342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.666342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.847924 (E_RNA) where: Base-Base interactions energy: -231.081 where: short stacking energy: -97.997 Base-Backbone interact. energy: -0.015 local terms energy: -101.751312 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -29.988 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: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -392.437492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.437492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.893315 (E_RNA) where: Base-Base interactions energy: -263.779 where: short stacking energy: -120.478 Base-Backbone interact. energy: 0.192 local terms energy: -129.306926 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -39.101 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: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -381.636908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.636908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.868390 (E_RNA) where: Base-Base interactions energy: -257.496 where: short stacking energy: -117.552 Base-Backbone interact. energy: -0.004 local terms energy: -124.368857 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -369.647588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.647588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.774144 (E_RNA) where: Base-Base interactions energy: -252.426 where: short stacking energy: -112.711 Base-Backbone interact. energy: -0.002 local terms energy: -117.346294 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -372.919303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.919303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.063759 (E_RNA) where: Base-Base interactions energy: -256.528 where: short stacking energy: -114.050 Base-Backbone interact. energy: -0.001 local terms energy: -116.534698 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -371.264460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.264460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.450071 (E_RNA) where: Base-Base interactions energy: -249.089 where: short stacking energy: -106.722 Base-Backbone interact. energy: -0.879 local terms energy: -121.482067 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -359.657551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.657551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.843298 (E_RNA) where: Base-Base interactions energy: -255.205 where: short stacking energy: -117.493 Base-Backbone interact. energy: -0.059 local terms energy: -104.578799 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -29.797 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: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -355.321678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.321678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.338529 (E_RNA) where: Base-Base interactions energy: -238.491 where: short stacking energy: -101.847 Base-Backbone interact. energy: -0.297 local terms energy: -116.550261 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -35.700 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: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -338.430925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.430925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.482819 (E_RNA) where: Base-Base interactions energy: -231.762 where: short stacking energy: -100.734 Base-Backbone interact. energy: 1.278 local terms energy: -107.998831 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -333.250493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.250493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.944070 (E_RNA) where: Base-Base interactions energy: -230.752 where: short stacking energy: -103.855 Base-Backbone interact. energy: -0.926 local terms energy: -102.266152 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -32.450 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: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -333.129199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.129199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.902729 (E_RNA) where: Base-Base interactions energy: -231.143 where: short stacking energy: -99.036 Base-Backbone interact. energy: -0.043 local terms energy: -102.717573 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -35.315 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: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -400.258093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.258093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.342040 (E_RNA) where: Base-Base interactions energy: -269.458 where: short stacking energy: -124.594 Base-Backbone interact. energy: -0.035 local terms energy: -130.849322 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -383.066696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.066696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.144138 (E_RNA) where: Base-Base interactions energy: -258.211 where: short stacking energy: -113.354 Base-Backbone interact. energy: -0.867 local terms energy: -124.065734 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -370.373142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.373142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.608877 (E_RNA) where: Base-Base interactions energy: -249.798 where: short stacking energy: -110.987 Base-Backbone interact. energy: -0.140 local terms energy: -120.670298 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -371.766693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.766693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.948195 (E_RNA) where: Base-Base interactions energy: -260.256 where: short stacking energy: -115.855 Base-Backbone interact. energy: 0.562 local terms energy: -112.254563 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -364.484200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.484200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.556203 (E_RNA) where: Base-Base interactions energy: -248.581 where: short stacking energy: -105.593 Base-Backbone interact. energy: -0.094 local terms energy: -115.881387 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -36.095 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: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -358.294345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.294345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.005466 (E_RNA) where: Base-Base interactions energy: -242.169 where: short stacking energy: -112.592 Base-Backbone interact. energy: -0.018 local terms energy: -116.818727 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -34.506 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: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -349.264641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.264641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.368627 (E_RNA) where: Base-Base interactions energy: -237.292 where: short stacking energy: -100.676 Base-Backbone interact. energy: -1.144 local terms energy: -110.933101 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -27.769 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: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -342.596660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.596660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.908883 (E_RNA) where: Base-Base interactions energy: -236.021 where: short stacking energy: -106.188 Base-Backbone interact. energy: -0.088 local terms energy: -106.800577 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -332.048785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.048785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.363131 (E_RNA) where: Base-Base interactions energy: -234.953 where: short stacking energy: -104.794 Base-Backbone interact. energy: -0.017 local terms energy: -97.392600 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -26.761 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: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -329.168602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.168602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.382117 (E_RNA) where: Base-Base interactions energy: -217.282 where: short stacking energy: -96.668 Base-Backbone interact. energy: -0.329 local terms energy: -111.770953 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -388.581015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.581015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.635588 (E_RNA) where: Base-Base interactions energy: -259.751 where: short stacking energy: -115.907 Base-Backbone interact. energy: 0.949 local terms energy: -129.833705 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -36.876 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: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -382.588002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.588002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.695451 (E_RNA) where: Base-Base interactions energy: -262.412 where: short stacking energy: -115.641 Base-Backbone interact. energy: -0.349 local terms energy: -119.934350 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -375.483840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.483840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.536557 (E_RNA) where: Base-Base interactions energy: -255.721 where: short stacking energy: -115.664 Base-Backbone interact. energy: -1.386 local terms energy: -118.429338 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -363.018034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.018034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.142935 (E_RNA) where: Base-Base interactions energy: -240.967 where: short stacking energy: -117.699 Base-Backbone interact. energy: -0.552 local terms energy: -121.623942 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -363.982824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.982824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.074366 (E_RNA) where: Base-Base interactions energy: -252.636 where: short stacking energy: -111.276 Base-Backbone interact. energy: -0.488 local terms energy: -110.950837 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -353.260494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.260494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.928211 (E_RNA) where: Base-Base interactions energy: -236.667 where: short stacking energy: -108.406 Base-Backbone interact. energy: -0.038 local terms energy: -117.223534 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -358.543704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.543704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.709779 (E_RNA) where: Base-Base interactions energy: -247.834 where: short stacking energy: -114.594 Base-Backbone interact. energy: -0.002 local terms energy: -110.873863 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -35.842 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: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -334.739558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.739558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.800363 (E_RNA) where: Base-Base interactions energy: -227.249 where: short stacking energy: -99.602 Base-Backbone interact. energy: 0.597 local terms energy: -109.147941 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -33.966 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: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -342.117979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.117979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.843168 (E_RNA) where: Base-Base interactions energy: -230.763 where: short stacking energy: -96.565 Base-Backbone interact. energy: -0.099 local terms energy: -111.981363 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -33.990 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: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -335.571737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.571737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.751199 (E_RNA) where: Base-Base interactions energy: -232.524 where: short stacking energy: -107.402 Base-Backbone interact. energy: -0.005 local terms energy: -103.222638 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -33.760 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: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -403.013493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.013493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.091477 (E_RNA) where: Base-Base interactions energy: -287.009 where: short stacking energy: -124.337 Base-Backbone interact. energy: -0.016 local terms energy: -116.067308 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -389.088604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.088604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.204035 (E_RNA) where: Base-Base interactions energy: -271.759 where: short stacking energy: -119.793 Base-Backbone interact. energy: -0.197 local terms energy: -117.247964 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -368.596947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.596947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.873903 (E_RNA) where: Base-Base interactions energy: -246.573 where: short stacking energy: -109.774 Base-Backbone interact. energy: -0.760 local terms energy: -121.540595 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -372.280777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.280777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.424586 (E_RNA) where: Base-Base interactions energy: -260.032 where: short stacking energy: -118.385 Base-Backbone interact. energy: -0.005 local terms energy: -112.388478 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -368.122325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.122325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.258607 (E_RNA) where: Base-Base interactions energy: -247.759 where: short stacking energy: -105.995 Base-Backbone interact. energy: -1.155 local terms energy: -119.344558 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -33.564 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: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -350.642955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.642955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.045046 (E_RNA) where: Base-Base interactions energy: -234.676 where: short stacking energy: -105.461 Base-Backbone interact. energy: 0.341 local terms energy: -116.710038 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -341.127848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.127848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.455647 (E_RNA) where: Base-Base interactions energy: -230.386 where: short stacking energy: -102.692 Base-Backbone interact. energy: -0.258 local terms energy: -110.811899 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -343.823970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.823970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.145575 (E_RNA) where: Base-Base interactions energy: -234.158 where: short stacking energy: -104.200 Base-Backbone interact. energy: -0.027 local terms energy: -109.960570 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -317.192274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.192274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.225160 (E_RNA) where: Base-Base interactions energy: -225.604 where: short stacking energy: -96.169 Base-Backbone interact. energy: -0.197 local terms energy: -92.423908 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -28.515 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -326.829052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.829052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.987780 (E_RNA) where: Base-Base interactions energy: -225.292 where: short stacking energy: -96.716 Base-Backbone interact. energy: -0.446 local terms energy: -101.250425 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -30.686 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: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -390.001085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.001085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.147569 (E_RNA) where: Base-Base interactions energy: -266.099 where: short stacking energy: -121.263 Base-Backbone interact. energy: -1.062 local terms energy: -122.985663 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -36.773 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: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -382.835176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.835176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.042072 (E_RNA) where: Base-Base interactions energy: -252.838 where: short stacking energy: -113.337 Base-Backbone interact. energy: -0.429 local terms energy: -129.775511 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -385.180735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.180735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.292430 (E_RNA) where: Base-Base interactions energy: -261.525 where: short stacking energy: -117.243 Base-Backbone interact. energy: -0.617 local terms energy: -123.150511 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -34.167 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: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -364.202200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.202200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.548205 (E_RNA) where: Base-Base interactions energy: -254.400 where: short stacking energy: -110.746 Base-Backbone interact. energy: -0.043 local terms energy: -110.105711 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -365.292536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.292536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.472651 (E_RNA) where: Base-Base interactions energy: -261.259 where: short stacking energy: -116.351 Base-Backbone interact. energy: -0.001 local terms energy: -104.211971 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -35.872 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: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -354.029227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.029227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.099358 (E_RNA) where: Base-Base interactions energy: -237.719 where: short stacking energy: -104.404 Base-Backbone interact. energy: -0.113 local terms energy: -116.267112 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -31.075 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -347.000229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.000229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.202223 (E_RNA) where: Base-Base interactions energy: -241.128 where: short stacking energy: -107.991 Base-Backbone interact. energy: -0.005 local terms energy: -106.068445 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -339.122790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.122790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.357572 (E_RNA) where: Base-Base interactions energy: -231.421 where: short stacking energy: -98.361 Base-Backbone interact. energy: -0.001 local terms energy: -107.935971 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -332.372524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.372524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.586572 (E_RNA) where: Base-Base interactions energy: -223.699 where: short stacking energy: -99.562 Base-Backbone interact. energy: -0.270 local terms energy: -108.617508 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -332.031418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.031418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.348278 (E_RNA) where: Base-Base interactions energy: -235.995 where: short stacking energy: -101.317 Base-Backbone interact. energy: -0.027 local terms energy: -96.325585 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -386.563581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.563581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.766936 (E_RNA) where: Base-Base interactions energy: -269.334 where: short stacking energy: -118.335 Base-Backbone interact. energy: -0.455 local terms energy: -116.977662 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -381.803106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.803106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.155362 (E_RNA) where: Base-Base interactions energy: -262.823 where: short stacking energy: -115.580 Base-Backbone interact. energy: -0.008 local terms energy: -119.323807 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -377.727940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.727940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.851250 (E_RNA) where: Base-Base interactions energy: -262.600 where: short stacking energy: -114.556 Base-Backbone interact. energy: -0.597 local terms energy: -114.653517 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -367.326201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.326201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.442936 (E_RNA) where: Base-Base interactions energy: -245.799 where: short stacking energy: -110.534 Base-Backbone interact. energy: -0.005 local terms energy: -121.639450 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -33.387 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: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -369.218717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.218717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.558707 (E_RNA) where: Base-Base interactions energy: -257.319 where: short stacking energy: -117.238 Base-Backbone interact. energy: -0.203 local terms energy: -112.037088 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -342.251536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.251536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.318944 (E_RNA) where: Base-Base interactions energy: -232.809 where: short stacking energy: -100.171 Base-Backbone interact. energy: -0.385 local terms energy: -109.124782 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -347.358603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.358603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.506286 (E_RNA) where: Base-Base interactions energy: -238.103 where: short stacking energy: -98.087 Base-Backbone interact. energy: -0.466 local terms energy: -108.937901 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -322.076009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.076009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.626538 (E_RNA) where: Base-Base interactions energy: -222.402 where: short stacking energy: -97.386 Base-Backbone interact. energy: 1.235 local terms energy: -101.459976 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -335.304275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.304275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.570185 (E_RNA) where: Base-Base interactions energy: -239.533 where: short stacking energy: -104.271 Base-Backbone interact. energy: 0.544 local terms energy: -96.580991 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -31.990 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: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -323.743198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.743198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.196772 (E_RNA) where: Base-Base interactions energy: -221.083 where: short stacking energy: -97.070 Base-Backbone interact. energy: -0.871 local terms energy: -102.243147 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -32.447 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: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -394.783089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.783089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.960955 (E_RNA) where: Base-Base interactions energy: -265.377 where: short stacking energy: -116.530 Base-Backbone interact. energy: -1.291 local terms energy: -128.292910 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -36.861 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: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -376.267646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.267646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.369946 (E_RNA) where: Base-Base interactions energy: -263.210 where: short stacking energy: -114.730 Base-Backbone interact. energy: -0.525 local terms energy: -112.634983 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -374.588132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.588132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.789574 (E_RNA) where: Base-Base interactions energy: -254.413 where: short stacking energy: -109.601 Base-Backbone interact. energy: -0.053 local terms energy: -120.324119 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -31.576 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: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -363.816661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.816661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.841536 (E_RNA) where: Base-Base interactions energy: -252.434 where: short stacking energy: -111.403 Base-Backbone interact. energy: -1.164 local terms energy: -110.243075 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -31.377 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: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -361.634434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.634434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.469351 (E_RNA) where: Base-Base interactions energy: -247.134 where: short stacking energy: -108.736 Base-Backbone interact. energy: -0.242 local terms energy: -115.093573 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -366.381072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.381072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.651204 (E_RNA) where: Base-Base interactions energy: -245.463 where: short stacking energy: -106.126 Base-Backbone interact. energy: 1.650 local terms energy: -122.837669 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -338.153406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.153406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.444545 (E_RNA) where: Base-Base interactions energy: -229.692 where: short stacking energy: -96.119 Base-Backbone interact. energy: 0.248 local terms energy: -109.001386 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -27.854 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: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -336.824045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.824045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.130862 (E_RNA) where: Base-Base interactions energy: -227.353 where: short stacking energy: -101.877 Base-Backbone interact. energy: -0.200 local terms energy: -109.578085 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -344.269147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.269147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.371757 (E_RNA) where: Base-Base interactions energy: -252.593 where: short stacking energy: -112.810 Base-Backbone interact. energy: -0.070 local terms energy: -91.708731 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -339.847407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.847407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.111128 (E_RNA) where: Base-Base interactions energy: -235.065 where: short stacking energy: -96.287 Base-Backbone interact. energy: -0.758 local terms energy: -104.288321 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -27.946 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: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -402.258744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.258744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.409892 (E_RNA) where: Base-Base interactions energy: -266.110 where: short stacking energy: -119.842 Base-Backbone interact. energy: -0.179 local terms energy: -136.121386 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -382.718862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.718862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.754589 (E_RNA) where: Base-Base interactions energy: -265.260 where: short stacking energy: -114.913 Base-Backbone interact. energy: -0.801 local terms energy: -116.693818 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -34.597 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: 456 Temperature: 1.000000 Total energy: -375.003789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.003789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.091107 (E_RNA) where: Base-Base interactions energy: -259.500 where: short stacking energy: -113.253 Base-Backbone interact. energy: -0.223 local terms energy: -115.368083 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -30.003 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: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -357.984179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.984179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.313307 (E_RNA) where: Base-Base interactions energy: -242.431 where: short stacking energy: -107.779 Base-Backbone interact. energy: -0.144 local terms energy: -115.738576 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -354.586005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.586005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.943448 (E_RNA) where: Base-Base interactions energy: -242.158 where: short stacking energy: -112.122 Base-Backbone interact. energy: -0.029 local terms energy: -112.756522 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -39.163 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: 456 Temperature: 1.150000 Total energy: -370.680600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.680600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.749457 (E_RNA) where: Base-Base interactions energy: -254.294 where: short stacking energy: -110.184 Base-Backbone interact. energy: -0.696 local terms energy: -115.759578 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -34.694 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: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -348.023242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.023242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.434583 (E_RNA) where: Base-Base interactions energy: -233.622 where: short stacking energy: -106.433 Base-Backbone interact. energy: -0.015 local terms energy: -114.797496 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -31.288 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: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -335.143982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.143982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.548021 (E_RNA) where: Base-Base interactions energy: -227.633 where: short stacking energy: -95.394 Base-Backbone interact. energy: -0.136 local terms energy: -107.779881 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -338.073540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.073540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.200124 (E_RNA) where: Base-Base interactions energy: -231.165 where: short stacking energy: -106.879 Base-Backbone interact. energy: -0.164 local terms energy: -106.870672 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -33.138 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: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -317.650469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.650469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.171171 (E_RNA) where: Base-Base interactions energy: -219.166 where: short stacking energy: -96.547 Base-Backbone interact. energy: -0.486 local terms energy: -98.519042 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -388.550881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.550881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.637026 (E_RNA) where: Base-Base interactions energy: -261.579 where: short stacking energy: -119.378 Base-Backbone interact. energy: -0.231 local terms energy: -126.826631 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -375.307110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.307110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.357584 (E_RNA) where: Base-Base interactions energy: -256.965 where: short stacking energy: -113.174 Base-Backbone interact. energy: -0.031 local terms energy: -118.361336 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -383.874746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.874746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.034340 (E_RNA) where: Base-Base interactions energy: -259.632 where: short stacking energy: -108.299 Base-Backbone interact. energy: -0.252 local terms energy: -124.150917 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -37.346 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: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -361.702531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.702531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.971506 (E_RNA) where: Base-Base interactions energy: -250.158 where: short stacking energy: -118.825 Base-Backbone interact. energy: -0.716 local terms energy: -111.096932 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -35.568 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: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -366.456655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.456655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.585415 (E_RNA) where: Base-Base interactions energy: -258.598 where: short stacking energy: -111.274 Base-Backbone interact. energy: -1.565 local terms energy: -106.422378 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -357.310021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.310021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.610772 (E_RNA) where: Base-Base interactions energy: -239.159 where: short stacking energy: -103.697 Base-Backbone interact. energy: -0.307 local terms energy: -118.145571 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -362.591754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.591754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.943650 (E_RNA) where: Base-Base interactions energy: -248.504 where: short stacking energy: -105.404 Base-Backbone interact. energy: -0.082 local terms energy: -114.357510 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -34.483 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: 457 Temperature: 1.250000 Total energy: -351.183085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.183085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.436408 (E_RNA) where: Base-Base interactions energy: -247.943 where: short stacking energy: -102.266 Base-Backbone interact. energy: -0.066 local terms energy: -103.428193 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -32.124 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: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -311.581435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.581435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.981801 (E_RNA) where: Base-Base interactions energy: -221.566 where: short stacking energy: -98.694 Base-Backbone interact. energy: -0.024 local terms energy: -90.391435 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -31.027 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: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -333.329355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.329355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.392179 (E_RNA) where: Base-Base interactions energy: -240.790 where: short stacking energy: -101.723 Base-Backbone interact. energy: 0.652 local terms energy: -93.254268 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -385.057509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.057509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.187071 (E_RNA) where: Base-Base interactions energy: -265.698 where: short stacking energy: -113.156 Base-Backbone interact. energy: -0.099 local terms energy: -119.389856 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -389.900650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.900650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.965639 (E_RNA) where: Base-Base interactions energy: -261.813 where: short stacking energy: -117.736 Base-Backbone interact. energy: -0.034 local terms energy: -128.118347 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -376.264896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.264896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.297320 (E_RNA) where: Base-Base interactions energy: -257.272 where: short stacking energy: -118.274 Base-Backbone interact. energy: -0.615 local terms energy: -118.410297 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -374.468564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.468564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.542196 (E_RNA) where: Base-Base interactions energy: -258.739 where: short stacking energy: -115.385 Base-Backbone interact. energy: -0.035 local terms energy: -115.769160 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -365.698927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.698927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.909417 (E_RNA) where: Base-Base interactions energy: -254.031 where: short stacking energy: -111.375 Base-Backbone interact. energy: -0.397 local terms energy: -111.481552 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -360.273825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.273825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.413438 (E_RNA) where: Base-Base interactions energy: -235.938 where: short stacking energy: -98.633 Base-Backbone interact. energy: -0.003 local terms energy: -124.471927 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -349.930794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.930794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.157374 (E_RNA) where: Base-Base interactions energy: -249.880 where: short stacking energy: -111.968 Base-Backbone interact. energy: -0.239 local terms energy: -100.038615 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -335.769273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.769273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.281877 (E_RNA) where: Base-Base interactions energy: -224.138 where: short stacking energy: -96.984 Base-Backbone interact. energy: 0.499 local terms energy: -112.642839 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -31.557 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: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -332.990915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.990915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.065367 (E_RNA) where: Base-Base interactions energy: -229.170 where: short stacking energy: -103.527 Base-Backbone interact. energy: -0.203 local terms energy: -103.693254 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -323.615807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.615807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.010016 (E_RNA) where: Base-Base interactions energy: -221.516 where: short stacking energy: -104.898 Base-Backbone interact. energy: -0.715 local terms energy: -101.779382 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -27.959 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: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -397.230731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.230731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.230731 (E_RNA) where: Base-Base interactions energy: -274.276 where: short stacking energy: -120.792 Base-Backbone interact. energy: -0.009 local terms energy: -122.946334 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -386.176039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.176039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.538682 (E_RNA) where: Base-Base interactions energy: -267.045 where: short stacking energy: -126.315 Base-Backbone interact. energy: 0.317 local terms energy: -119.810193 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -38.515 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: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -383.915626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.915626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.100963 (E_RNA) where: Base-Base interactions energy: -263.214 where: short stacking energy: -120.640 Base-Backbone interact. energy: -0.113 local terms energy: -120.773850 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -380.869879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.869879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.949559 (E_RNA) where: Base-Base interactions energy: -260.617 where: short stacking energy: -115.114 Base-Backbone interact. energy: -0.447 local terms energy: -119.885483 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -36.788 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: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -364.909779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.909779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.996371 (E_RNA) where: Base-Base interactions energy: -256.146 where: short stacking energy: -106.027 Base-Backbone interact. energy: 1.562 local terms energy: -110.412376 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -347.116958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.116958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.318238 (E_RNA) where: Base-Base interactions energy: -233.103 where: short stacking energy: -100.598 Base-Backbone interact. energy: -1.237 local terms energy: -112.978293 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -349.002059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.002059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.211358 (E_RNA) where: Base-Base interactions energy: -236.017 where: short stacking energy: -102.933 Base-Backbone interact. energy: -0.039 local terms energy: -113.155744 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -334.750826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.750826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.049694 (E_RNA) where: Base-Base interactions energy: -231.522 where: short stacking energy: -95.345 Base-Backbone interact. energy: -1.419 local terms energy: -102.107935 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -30.248 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: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -333.741438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.741438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.129561 (E_RNA) where: Base-Base interactions energy: -221.803 where: short stacking energy: -99.221 Base-Backbone interact. energy: -0.877 local terms energy: -111.450120 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -31.050 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: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -324.038183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.038183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.222323 (E_RNA) where: Base-Base interactions energy: -224.135 where: short stacking energy: -94.526 Base-Backbone interact. energy: -1.047 local terms energy: -99.040247 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -29.359 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -394.300915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.300915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.363907 (E_RNA) where: Base-Base interactions energy: -264.839 where: short stacking energy: -117.963 Base-Backbone interact. energy: -0.021 local terms energy: -129.503740 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -381.223121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.223121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.417574 (E_RNA) where: Base-Base interactions energy: -255.538 where: short stacking energy: -118.572 Base-Backbone interact. energy: -0.034 local terms energy: -125.845836 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -36.736 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: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -371.827627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.827627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.992908 (E_RNA) where: Base-Base interactions energy: -249.348 where: short stacking energy: -109.698 Base-Backbone interact. energy: 0.103 local terms energy: -122.747942 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -370.884330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.884330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.994192 (E_RNA) where: Base-Base interactions energy: -252.619 where: short stacking energy: -117.220 Base-Backbone interact. energy: -0.117 local terms energy: -118.258207 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -377.224746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.224746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.546512 (E_RNA) where: Base-Base interactions energy: -255.702 where: short stacking energy: -118.076 Base-Backbone interact. energy: -0.295 local terms energy: -121.550234 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -347.330826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.330826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.665883 (E_RNA) where: Base-Base interactions energy: -250.638 where: short stacking energy: -102.149 Base-Backbone interact. energy: 0.377 local terms energy: -97.405088 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -348.962694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.962694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.354995 (E_RNA) where: Base-Base interactions energy: -229.938 where: short stacking energy: -102.508 Base-Backbone interact. energy: -0.405 local terms energy: -119.012420 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -31.611 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -350.231417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.231417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.331506 (E_RNA) where: Base-Base interactions energy: -249.145 where: short stacking energy: -109.064 Base-Backbone interact. energy: -0.622 local terms energy: -100.563770 where: bonds (distance) C4'-P energy: -10.482 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -328.941215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.941215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.295078 (E_RNA) where: Base-Base interactions energy: -228.284 where: short stacking energy: -102.277 Base-Backbone interact. energy: -0.102 local terms energy: -100.908671 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -275.919242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.919242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.101684 (E_RNA) where: Base-Base interactions energy: -192.417 where: short stacking energy: -69.886 Base-Backbone interact. energy: -0.462 local terms energy: -84.223057 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -9.852 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -22.717 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: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -403.156887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.156887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.298190 (E_RNA) where: Base-Base interactions energy: -270.627 where: short stacking energy: -123.234 Base-Backbone interact. energy: -0.000 local terms energy: -132.670628 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -36.848 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: 461 Temperature: 0.950000 Total energy: -389.797114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.797114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.815138 (E_RNA) where: Base-Base interactions energy: -269.722 where: short stacking energy: -121.681 Base-Backbone interact. energy: -0.241 local terms energy: -119.851954 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -378.192780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.192780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.415099 (E_RNA) where: Base-Base interactions energy: -259.213 where: short stacking energy: -112.892 Base-Backbone interact. energy: -0.100 local terms energy: -119.101408 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -33.834 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: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -374.528694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.528694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.646089 (E_RNA) where: Base-Base interactions energy: -251.260 where: short stacking energy: -109.634 Base-Backbone interact. energy: -0.154 local terms energy: -123.231741 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -36.682 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: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -361.376275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.376275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.931004 (E_RNA) where: Base-Base interactions energy: -242.914 where: short stacking energy: -116.340 Base-Backbone interact. energy: -0.376 local terms energy: -118.641176 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -36.421 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: 461 Temperature: 1.150000 Total energy: -343.553061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.553061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.939063 (E_RNA) where: Base-Base interactions energy: -231.569 where: short stacking energy: -99.835 Base-Backbone interact. energy: -0.013 local terms energy: -112.356961 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -29.986 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: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -346.325002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.325002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.655281 (E_RNA) where: Base-Base interactions energy: -234.245 where: short stacking energy: -106.594 Base-Backbone interact. energy: -0.414 local terms energy: -111.996633 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -30.418 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: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -345.514922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.514922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.905019 (E_RNA) where: Base-Base interactions energy: -236.794 where: short stacking energy: -98.578 Base-Backbone interact. energy: -0.160 local terms energy: -108.950988 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -340.344526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.344526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.948789 (E_RNA) where: Base-Base interactions energy: -233.524 where: short stacking energy: -106.658 Base-Backbone interact. energy: -0.006 local terms energy: -107.418231 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -35.972 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: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -280.926483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.926483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.851539 (E_RNA) where: Base-Base interactions energy: -189.589 where: short stacking energy: -72.166 Base-Backbone interact. energy: -0.853 local terms energy: -98.409659 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -391.529876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.529876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.796315 (E_RNA) where: Base-Base interactions energy: -264.270 where: short stacking energy: -119.326 Base-Backbone interact. energy: -0.793 local terms energy: -126.732868 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -36.428 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: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -394.386977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.386977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.456294 (E_RNA) where: Base-Base interactions energy: -270.555 where: short stacking energy: -123.406 Base-Backbone interact. energy: -0.414 local terms energy: -123.487716 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -388.646749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.646749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.760512 (E_RNA) where: Base-Base interactions energy: -263.623 where: short stacking energy: -122.119 Base-Backbone interact. energy: -0.255 local terms energy: -124.882470 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -381.804306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.804306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.989637 (E_RNA) where: Base-Base interactions energy: -264.587 where: short stacking energy: -124.432 Base-Backbone interact. energy: -0.006 local terms energy: -117.395885 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -362.611663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.611663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.670519 (E_RNA) where: Base-Base interactions energy: -250.682 where: short stacking energy: -107.899 Base-Backbone interact. energy: -0.055 local terms energy: -111.933601 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -370.960901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.960901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.091187 (E_RNA) where: Base-Base interactions energy: -257.227 where: short stacking energy: -109.059 Base-Backbone interact. energy: -0.225 local terms energy: -113.638589 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -350.908705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.908705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.364135 (E_RNA) where: Base-Base interactions energy: -234.720 where: short stacking energy: -110.224 Base-Backbone interact. energy: -0.073 local terms energy: -116.570972 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -34.666 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: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -342.522894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.522894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.798452 (E_RNA) where: Base-Base interactions energy: -238.066 where: short stacking energy: -107.674 Base-Backbone interact. energy: -1.014 local terms energy: -103.718991 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -26.139 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -345.606203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.606203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.909986 (E_RNA) where: Base-Base interactions energy: -234.141 where: short stacking energy: -106.105 Base-Backbone interact. energy: -0.072 local terms energy: -111.696890 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -35.507 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: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -312.818829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.818829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.297043 (E_RNA) where: Base-Base interactions energy: -213.063 where: short stacking energy: -98.692 Base-Backbone interact. energy: -0.470 local terms energy: -101.763921 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -399.505380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.505380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.569271 (E_RNA) where: Base-Base interactions energy: -269.359 where: short stacking energy: -121.706 Base-Backbone interact. energy: -0.711 local terms energy: -129.499262 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -38.812 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: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -391.301327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.301327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.335731 (E_RNA) where: Base-Base interactions energy: -269.831 where: short stacking energy: -117.601 Base-Backbone interact. energy: -0.407 local terms energy: -121.097286 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -37.752 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: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -374.842947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.842947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.121437 (E_RNA) where: Base-Base interactions energy: -250.008 where: short stacking energy: -117.565 Base-Backbone interact. energy: -0.078 local terms energy: -125.035323 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -35.155 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: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -363.473287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.473287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.539825 (E_RNA) where: Base-Base interactions energy: -252.330 where: short stacking energy: -108.989 Base-Backbone interact. energy: -0.106 local terms energy: -111.103519 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -369.663031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.663031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.699386 (E_RNA) where: Base-Base interactions energy: -250.482 where: short stacking energy: -116.874 Base-Backbone interact. energy: -0.069 local terms energy: -119.148606 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -350.390598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.390598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.823742 (E_RNA) where: Base-Base interactions energy: -239.068 where: short stacking energy: -108.492 Base-Backbone interact. energy: -0.002 local terms energy: -111.753391 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -35.281 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: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -345.108844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.108844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.344987 (E_RNA) where: Base-Base interactions energy: -237.651 where: short stacking energy: -106.897 Base-Backbone interact. energy: -0.608 local terms energy: -107.086042 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -339.362090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.362090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.956272 (E_RNA) where: Base-Base interactions energy: -234.295 where: short stacking energy: -102.595 Base-Backbone interact. energy: -0.004 local terms energy: -105.657177 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -34.305 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: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -338.142207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.142207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.528618 (E_RNA) where: Base-Base interactions energy: -221.832 where: short stacking energy: -96.531 Base-Backbone interact. energy: -0.713 local terms energy: -115.984295 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -30.800 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -319.116582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.116582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.662696 (E_RNA) where: Base-Base interactions energy: -215.057 where: short stacking energy: -86.839 Base-Backbone interact. energy: -0.130 local terms energy: -104.476263 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -29.388 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: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -390.156819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.156819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.278817 (E_RNA) where: Base-Base interactions energy: -263.191 where: short stacking energy: -119.856 Base-Backbone interact. energy: -0.344 local terms energy: -126.743588 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -386.055006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.055006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.309143 (E_RNA) where: Base-Base interactions energy: -263.089 where: short stacking energy: -118.832 Base-Backbone interact. energy: -0.011 local terms energy: -123.209195 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -365.108909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.108909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.408368 (E_RNA) where: Base-Base interactions energy: -247.848 where: short stacking energy: -116.520 Base-Backbone interact. energy: -0.048 local terms energy: -117.512140 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -33.000 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: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -366.547833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.547833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.738981 (E_RNA) where: Base-Base interactions energy: -255.299 where: short stacking energy: -117.817 Base-Backbone interact. energy: -0.134 local terms energy: -111.306583 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -366.888824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.888824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.964917 (E_RNA) where: Base-Base interactions energy: -250.212 where: short stacking energy: -116.011 Base-Backbone interact. energy: -0.494 local terms energy: -116.258708 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -363.472755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.472755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.939543 (E_RNA) where: Base-Base interactions energy: -253.290 where: short stacking energy: -109.714 Base-Backbone interact. energy: 1.489 local terms energy: -112.138694 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -351.267633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.267633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.529018 (E_RNA) where: Base-Base interactions energy: -248.948 where: short stacking energy: -105.814 Base-Backbone interact. energy: -0.050 local terms energy: -102.530574 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -337.962954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.962954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.108591 (E_RNA) where: Base-Base interactions energy: -235.127 where: short stacking energy: -104.025 Base-Backbone interact. energy: -0.037 local terms energy: -102.944498 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -30.334 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: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -329.200090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.200090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.261475 (E_RNA) where: Base-Base interactions energy: -231.344 where: short stacking energy: -99.573 Base-Backbone interact. energy: -0.117 local terms energy: -97.800320 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -11.812 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -322.733553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.733553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.816877 (E_RNA) where: Base-Base interactions energy: -226.918 where: short stacking energy: -95.041 Base-Backbone interact. energy: -0.079 local terms energy: -95.820341 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -375.140865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.140865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.220954 (E_RNA) where: Base-Base interactions energy: -265.738 where: short stacking energy: -125.732 Base-Backbone interact. energy: -0.056 local terms energy: -109.427426 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -382.907263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.907263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.176030 (E_RNA) where: Base-Base interactions energy: -256.360 where: short stacking energy: -114.689 Base-Backbone interact. energy: -0.002 local terms energy: -126.813091 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -370.842415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.842415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.912138 (E_RNA) where: Base-Base interactions energy: -250.193 where: short stacking energy: -113.294 Base-Backbone interact. energy: -0.311 local terms energy: -120.408020 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -384.539114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.539114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.737894 (E_RNA) where: Base-Base interactions energy: -263.796 where: short stacking energy: -113.905 Base-Backbone interact. energy: -0.330 local terms energy: -120.611565 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -36.693 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: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -355.574714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.574714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.621109 (E_RNA) where: Base-Base interactions energy: -246.922 where: short stacking energy: -108.907 Base-Backbone interact. energy: -0.072 local terms energy: -108.626948 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -31.523 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -359.379116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.379116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.559964 (E_RNA) where: Base-Base interactions energy: -238.593 where: short stacking energy: -106.551 Base-Backbone interact. energy: -0.276 local terms energy: -120.690687 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -35.017 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: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -337.648916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.648916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.919621 (E_RNA) where: Base-Base interactions energy: -227.211 where: short stacking energy: -102.878 Base-Backbone interact. energy: -0.052 local terms energy: -110.656609 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -344.019028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.019028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.424863 (E_RNA) where: Base-Base interactions energy: -241.946 where: short stacking energy: -104.368 Base-Backbone interact. energy: -0.173 local terms energy: -102.306045 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -27.801 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: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -330.460612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.460612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.678017 (E_RNA) where: Base-Base interactions energy: -231.986 where: short stacking energy: -101.268 Base-Backbone interact. energy: -0.111 local terms energy: -98.580551 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -13.057 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -32.853 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: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -311.913924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.913924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.401717 (E_RNA) where: Base-Base interactions energy: -213.327 where: short stacking energy: -88.733 Base-Backbone interact. energy: -0.187 local terms energy: -99.888165 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -395.805488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.805488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.033995 (E_RNA) where: Base-Base interactions energy: -267.698 where: short stacking energy: -126.357 Base-Backbone interact. energy: -0.386 local terms energy: -127.950281 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -376.889213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.889213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.217970 (E_RNA) where: Base-Base interactions energy: -260.127 where: short stacking energy: -114.783 Base-Backbone interact. energy: -0.430 local terms energy: -116.661302 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -32.783 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: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -376.743061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.743061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.949181 (E_RNA) where: Base-Base interactions energy: -255.851 where: short stacking energy: -111.694 Base-Backbone interact. energy: -0.054 local terms energy: -121.043568 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -377.180481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.180481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.428677 (E_RNA) where: Base-Base interactions energy: -261.465 where: short stacking energy: -110.261 Base-Backbone interact. energy: 0.344 local terms energy: -116.308225 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -351.584931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.584931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.743029 (E_RNA) where: Base-Base interactions energy: -247.682 where: short stacking energy: -108.268 Base-Backbone interact. energy: -0.388 local terms energy: -103.672978 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -348.563380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.563380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.025051 (E_RNA) where: Base-Base interactions energy: -234.330 where: short stacking energy: -105.390 Base-Backbone interact. energy: -0.364 local terms energy: -114.330695 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -334.051268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.051268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.306298 (E_RNA) where: Base-Base interactions energy: -234.522 where: short stacking energy: -103.717 Base-Backbone interact. energy: -0.003 local terms energy: -99.781056 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -326.711019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.711019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.862368 (E_RNA) where: Base-Base interactions energy: -224.797 where: short stacking energy: -93.305 Base-Backbone interact. energy: -1.098 local terms energy: -100.967304 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -27.616 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: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -337.009636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.009636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.531130 (E_RNA) where: Base-Base interactions energy: -232.321 where: short stacking energy: -107.413 Base-Backbone interact. energy: 0.368 local terms energy: -105.578743 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -33.113 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: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -313.186155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.186155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.381547 (E_RNA) where: Base-Base interactions energy: -216.658 where: short stacking energy: -96.515 Base-Backbone interact. energy: 1.269 local terms energy: -97.992740 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -395.998596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.998596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.043946 (E_RNA) where: Base-Base interactions energy: -270.819 where: short stacking energy: -119.458 Base-Backbone interact. energy: -1.074 local terms energy: -124.150931 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -386.175023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.175023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.417080 (E_RNA) where: Base-Base interactions energy: -265.002 where: short stacking energy: -121.451 Base-Backbone interact. energy: -0.725 local terms energy: -120.689822 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -35.859 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: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -374.414878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.414878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.534228 (E_RNA) where: Base-Base interactions energy: -259.659 where: short stacking energy: -114.635 Base-Backbone interact. energy: -0.001 local terms energy: -114.873949 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -30.465 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: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -378.976708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.976708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.165373 (E_RNA) where: Base-Base interactions energy: -259.526 where: short stacking energy: -112.122 Base-Backbone interact. energy: -0.517 local terms energy: -119.123057 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -366.257881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.257881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.426054 (E_RNA) where: Base-Base interactions energy: -249.061 where: short stacking energy: -117.439 Base-Backbone interact. energy: -0.682 local terms energy: -116.682476 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -351.383556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.383556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.794450 (E_RNA) where: Base-Base interactions energy: -233.363 where: short stacking energy: -103.113 Base-Backbone interact. energy: -0.269 local terms energy: -118.162187 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -35.371 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: 467 Temperature: 1.200000 Total energy: -344.543902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.543902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.928029 (E_RNA) where: Base-Base interactions energy: -237.647 where: short stacking energy: -100.745 Base-Backbone interact. energy: -0.205 local terms energy: -107.075855 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -338.652238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.652238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.891041 (E_RNA) where: Base-Base interactions energy: -235.766 where: short stacking energy: -98.986 Base-Backbone interact. energy: -0.077 local terms energy: -103.047588 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -30.025 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: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -334.629096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.629096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.855539 (E_RNA) where: Base-Base interactions energy: -223.772 where: short stacking energy: -89.962 Base-Backbone interact. energy: -0.002 local terms energy: -111.080668 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -30.297 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: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -342.503262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.503262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.695777 (E_RNA) where: Base-Base interactions energy: -236.318 where: short stacking energy: -104.713 Base-Backbone interact. energy: 0.313 local terms energy: -106.690643 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -31.840 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: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -390.390508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.390508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.434139 (E_RNA) where: Base-Base interactions energy: -255.038 where: short stacking energy: -116.140 Base-Backbone interact. energy: -0.287 local terms energy: -135.109417 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -391.471571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.471571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.647949 (E_RNA) where: Base-Base interactions energy: -264.496 where: short stacking energy: -120.120 Base-Backbone interact. energy: -0.000 local terms energy: -127.151387 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -386.063481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.063481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.179840 (E_RNA) where: Base-Base interactions energy: -271.042 where: short stacking energy: -119.821 Base-Backbone interact. energy: -0.215 local terms energy: -114.922461 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -35.718 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: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -369.767335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.767335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.841187 (E_RNA) where: Base-Base interactions energy: -253.433 where: short stacking energy: -112.848 Base-Backbone interact. energy: -0.060 local terms energy: -116.348895 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -372.258374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.258374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.577404 (E_RNA) where: Base-Base interactions energy: -249.692 where: short stacking energy: -102.484 Base-Backbone interact. energy: -0.038 local terms energy: -122.847464 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -346.109133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.109133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.373207 (E_RNA) where: Base-Base interactions energy: -235.848 where: short stacking energy: -98.733 Base-Backbone interact. energy: -0.257 local terms energy: -110.268159 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -32.612 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: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -348.553051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.553051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.760328 (E_RNA) where: Base-Base interactions energy: -240.679 where: short stacking energy: -104.688 Base-Backbone interact. energy: -0.023 local terms energy: -108.058441 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -339.708298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.708298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.852562 (E_RNA) where: Base-Base interactions energy: -228.938 where: short stacking energy: -97.050 Base-Backbone interact. energy: -0.012 local terms energy: -110.902827 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -305.098558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.098558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.408988 (E_RNA) where: Base-Base interactions energy: -197.552 where: short stacking energy: -79.383 Base-Backbone interact. energy: -0.037 local terms energy: -107.819436 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -25.929 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: 468 Temperature: 1.350000 Total energy: -321.615483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.615483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.274232 (E_RNA) where: Base-Base interactions energy: -213.251 where: short stacking energy: -89.694 Base-Backbone interact. energy: -0.062 local terms energy: -108.961014 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -398.546168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.546168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.665459 (E_RNA) where: Base-Base interactions energy: -271.588 where: short stacking energy: -122.678 Base-Backbone interact. energy: -0.291 local terms energy: -126.786483 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -39.085 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: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -388.339431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.339431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.407506 (E_RNA) where: Base-Base interactions energy: -266.897 where: short stacking energy: -115.352 Base-Backbone interact. energy: -0.612 local terms energy: -120.898642 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -385.391542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.391542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.550216 (E_RNA) where: Base-Base interactions energy: -262.824 where: short stacking energy: -119.791 Base-Backbone interact. energy: -0.613 local terms energy: -122.113122 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -375.872351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.872351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.102688 (E_RNA) where: Base-Base interactions energy: -255.492 where: short stacking energy: -115.945 Base-Backbone interact. energy: -0.289 local terms energy: -120.321391 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -363.671762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.671762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.968101 (E_RNA) where: Base-Base interactions energy: -248.243 where: short stacking energy: -108.824 Base-Backbone interact. energy: -0.441 local terms energy: -115.284147 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -31.028 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: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -358.648050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.648050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.881374 (E_RNA) where: Base-Base interactions energy: -244.533 where: short stacking energy: -107.311 Base-Backbone interact. energy: -1.029 local terms energy: -113.320077 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -33.110 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: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -356.979314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.979314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.017347 (E_RNA) where: Base-Base interactions energy: -241.582 where: short stacking energy: -99.739 Base-Backbone interact. energy: -0.008 local terms energy: -115.427561 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -34.265 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: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -318.735167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.735167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.273505 (E_RNA) where: Base-Base interactions energy: -212.241 where: short stacking energy: -96.668 Base-Backbone interact. energy: -0.087 local terms energy: -108.945383 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -321.096267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.096267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.415706 (E_RNA) where: Base-Base interactions energy: -210.276 where: short stacking energy: -93.581 Base-Backbone interact. energy: -0.018 local terms energy: -114.122217 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -320.689534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.689534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.846206 (E_RNA) where: Base-Base interactions energy: -216.671 where: short stacking energy: -87.134 Base-Backbone interact. energy: -0.028 local terms energy: -104.147308 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -397.170296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.170296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.192853 (E_RNA) where: Base-Base interactions energy: -272.818 where: short stacking energy: -121.326 Base-Backbone interact. energy: -0.004 local terms energy: -124.371421 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -387.385396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.385396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.486053 (E_RNA) where: Base-Base interactions energy: -262.026 where: short stacking energy: -118.181 Base-Backbone interact. energy: -0.384 local terms energy: -125.075793 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -367.267896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.267896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.437939 (E_RNA) where: Base-Base interactions energy: -243.493 where: short stacking energy: -111.189 Base-Backbone interact. energy: -0.065 local terms energy: -123.880140 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -34.628 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: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -363.746761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.746761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.005657 (E_RNA) where: Base-Base interactions energy: -243.747 where: short stacking energy: -109.826 Base-Backbone interact. energy: -0.015 local terms energy: -120.244346 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -357.673036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.673036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.286434 (E_RNA) where: Base-Base interactions energy: -240.625 where: short stacking energy: -104.574 Base-Backbone interact. energy: 0.355 local terms energy: -118.015699 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -35.525 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: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -354.504976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.504976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.635894 (E_RNA) where: Base-Base interactions energy: -234.281 where: short stacking energy: -107.876 Base-Backbone interact. energy: -0.237 local terms energy: -120.117923 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -341.056850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.056850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.803268 (E_RNA) where: Base-Base interactions energy: -227.853 where: short stacking energy: -101.494 Base-Backbone interact. energy: -0.810 local terms energy: -113.140735 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -32.278 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: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -300.560306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.560306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.649450 (E_RNA) where: Base-Base interactions energy: -204.340 where: short stacking energy: -88.084 Base-Backbone interact. energy: -0.081 local terms energy: -98.229061 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -343.049281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.049281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.337071 (E_RNA) where: Base-Base interactions energy: -239.313 where: short stacking energy: -100.414 Base-Backbone interact. energy: -0.577 local terms energy: -103.446817 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -340.165319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.165319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.467350 (E_RNA) where: Base-Base interactions energy: -238.752 where: short stacking energy: -96.980 Base-Backbone interact. energy: -0.028 local terms energy: -101.686852 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -26.454 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -388.190001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.190001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.342737 (E_RNA) where: Base-Base interactions energy: -262.618 where: short stacking energy: -123.320 Base-Backbone interact. energy: -0.071 local terms energy: -125.653946 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -38.587 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: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -393.626816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.626816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.832151 (E_RNA) where: Base-Base interactions energy: -265.625 where: short stacking energy: -118.033 Base-Backbone interact. energy: -0.376 local terms energy: -127.830484 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -359.170906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.170906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.333502 (E_RNA) where: Base-Base interactions energy: -248.668 where: short stacking energy: -107.038 Base-Backbone interact. energy: -0.283 local terms energy: -110.382203 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -375.864641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.864641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.011920 (E_RNA) where: Base-Base interactions energy: -261.828 where: short stacking energy: -111.890 Base-Backbone interact. energy: -0.078 local terms energy: -114.105605 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -32.824 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: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -361.980887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.980887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.060292 (E_RNA) where: Base-Base interactions energy: -251.946 where: short stacking energy: -122.230 Base-Backbone interact. energy: -0.195 local terms energy: -109.919181 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -362.379022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.379022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.774203 (E_RNA) where: Base-Base interactions energy: -252.897 where: short stacking energy: -113.665 Base-Backbone interact. energy: -0.048 local terms energy: -109.829044 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -35.149 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: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -341.662860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.662860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.884547 (E_RNA) where: Base-Base interactions energy: -223.987 where: short stacking energy: -97.383 Base-Backbone interact. energy: -0.015 local terms energy: -117.882854 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -34.250 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: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -343.912403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.912403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.221228 (E_RNA) where: Base-Base interactions energy: -235.745 where: short stacking energy: -94.311 Base-Backbone interact. energy: 0.293 local terms energy: -108.769200 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -31.187 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: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -344.111515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.111515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.654494 (E_RNA) where: Base-Base interactions energy: -231.980 where: short stacking energy: -108.642 Base-Backbone interact. energy: -0.032 local terms energy: -112.642997 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -36.065 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: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -332.667313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.667313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.848959 (E_RNA) where: Base-Base interactions energy: -242.257 where: short stacking energy: -109.835 Base-Backbone interact. energy: -0.178 local terms energy: -90.414309 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -29.652 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: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -392.533547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.533547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.702809 (E_RNA) where: Base-Base interactions energy: -265.157 where: short stacking energy: -124.328 Base-Backbone interact. energy: -0.027 local terms energy: -127.518642 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -35.313 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: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -384.736459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.736459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.789944 (E_RNA) where: Base-Base interactions energy: -256.694 where: short stacking energy: -114.468 Base-Backbone interact. energy: -0.097 local terms energy: -127.998857 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -381.279364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.279364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.619629 (E_RNA) where: Base-Base interactions energy: -255.090 where: short stacking energy: -123.272 Base-Backbone interact. energy: -0.083 local terms energy: -126.446678 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -36.696 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: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -367.688940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.688940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.762037 (E_RNA) where: Base-Base interactions energy: -252.386 where: short stacking energy: -108.052 Base-Backbone interact. energy: -0.328 local terms energy: -115.048728 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -364.616174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.616174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.007830 (E_RNA) where: Base-Base interactions energy: -249.906 where: short stacking energy: -114.782 Base-Backbone interact. energy: -0.416 local terms energy: -114.686538 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -351.863445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.863445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.047031 (E_RNA) where: Base-Base interactions energy: -244.901 where: short stacking energy: -108.238 Base-Backbone interact. energy: -0.001 local terms energy: -107.145367 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -357.200136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.200136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.265905 (E_RNA) where: Base-Base interactions energy: -251.915 where: short stacking energy: -110.912 Base-Backbone interact. energy: -0.615 local terms energy: -104.735107 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -29.789 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -333.199794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.199794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.255595 (E_RNA) where: Base-Base interactions energy: -235.247 where: short stacking energy: -109.383 Base-Backbone interact. energy: -0.050 local terms energy: -97.958048 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -7.836 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -324.482687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.482687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.123512 (E_RNA) where: Base-Base interactions energy: -223.630 where: short stacking energy: -96.043 Base-Backbone interact. energy: -0.258 local terms energy: -101.235396 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -33.022 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: 472 Temperature: 1.350000 Total energy: -327.523647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.523647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.006388 (E_RNA) where: Base-Base interactions energy: -221.008 where: short stacking energy: -97.447 Base-Backbone interact. energy: -0.421 local terms energy: -106.577309 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -27.717 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: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -393.687319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.687319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.757436 (E_RNA) where: Base-Base interactions energy: -261.858 where: short stacking energy: -122.976 Base-Backbone interact. energy: 0.177 local terms energy: -132.075893 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -390.251542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.251542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.344223 (E_RNA) where: Base-Base interactions energy: -263.934 where: short stacking energy: -117.219 Base-Backbone interact. energy: -0.005 local terms energy: -126.405555 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -379.915363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.915363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.121845 (E_RNA) where: Base-Base interactions energy: -260.110 where: short stacking energy: -112.012 Base-Backbone interact. energy: -0.083 local terms energy: -119.928208 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -367.113410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.113410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.199750 (E_RNA) where: Base-Base interactions energy: -252.747 where: short stacking energy: -111.278 Base-Backbone interact. energy: -0.100 local terms energy: -114.353101 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -373.027269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.027269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.214125 (E_RNA) where: Base-Base interactions energy: -256.193 where: short stacking energy: -115.629 Base-Backbone interact. energy: -0.007 local terms energy: -117.013422 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -350.389975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.389975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.469211 (E_RNA) where: Base-Base interactions energy: -241.541 where: short stacking energy: -104.304 Base-Backbone interact. energy: 1.082 local terms energy: -110.010230 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -350.423196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.423196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.494798 (E_RNA) where: Base-Base interactions energy: -250.648 where: short stacking energy: -106.512 Base-Backbone interact. energy: -0.003 local terms energy: -99.844004 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -31.508 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: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -329.691410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.691410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.977413 (E_RNA) where: Base-Base interactions energy: -233.929 where: short stacking energy: -104.809 Base-Backbone interact. energy: -0.362 local terms energy: -95.686363 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -26.702 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -324.145647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.145647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.669959 (E_RNA) where: Base-Base interactions energy: -228.702 where: short stacking energy: -100.039 Base-Backbone interact. energy: -0.168 local terms energy: -95.800414 where: bonds (distance) C4'-P energy: -11.437 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -31.576 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: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -327.592272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.592272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.894286 (E_RNA) where: Base-Base interactions energy: -227.874 where: short stacking energy: -97.004 Base-Backbone interact. energy: -0.641 local terms energy: -99.379733 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -7.477 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -393.582803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.582803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.781583 (E_RNA) where: Base-Base interactions energy: -261.894 where: short stacking energy: -118.574 Base-Backbone interact. energy: -0.002 local terms energy: -131.885733 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -37.107 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: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -387.197086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.197086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.298034 (E_RNA) where: Base-Base interactions energy: -271.048 where: short stacking energy: -125.562 Base-Backbone interact. energy: -0.006 local terms energy: -116.244675 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -375.207993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.207993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.396618 (E_RNA) where: Base-Base interactions energy: -253.001 where: short stacking energy: -118.132 Base-Backbone interact. energy: -0.089 local terms energy: -122.306880 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -37.339 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: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -370.748026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.748026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.812559 (E_RNA) where: Base-Base interactions energy: -252.830 where: short stacking energy: -110.380 Base-Backbone interact. energy: -0.308 local terms energy: -117.674561 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -361.290339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.290339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.352702 (E_RNA) where: Base-Base interactions energy: -250.008 where: short stacking energy: -113.799 Base-Backbone interact. energy: -0.003 local terms energy: -111.342115 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -34.533 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: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -345.822611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.822611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.284830 (E_RNA) where: Base-Base interactions energy: -233.624 where: short stacking energy: -97.678 Base-Backbone interact. energy: -0.043 local terms energy: -112.618401 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -345.435223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.435223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.798718 (E_RNA) where: Base-Base interactions energy: -233.026 where: short stacking energy: -98.164 Base-Backbone interact. energy: -0.082 local terms energy: -112.690212 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -31.218 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: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -337.003457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.003457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.291741 (E_RNA) where: Base-Base interactions energy: -233.298 where: short stacking energy: -106.985 Base-Backbone interact. energy: -0.663 local terms energy: -103.330989 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -332.415207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.415207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.622733 (E_RNA) where: Base-Base interactions energy: -227.322 where: short stacking energy: -98.636 Base-Backbone interact. energy: -1.318 local terms energy: -103.982746 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -322.365820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.365820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.643211 (E_RNA) where: Base-Base interactions energy: -234.731 where: short stacking energy: -99.021 Base-Backbone interact. energy: -0.013 local terms energy: -87.899356 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -29.003 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: 475 Temperature: 0.900000 Total energy: -392.872107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.872107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.011721 (E_RNA) where: Base-Base interactions energy: -263.482 where: short stacking energy: -119.774 Base-Backbone interact. energy: -1.622 local terms energy: -127.907245 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -378.143457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.143457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.366178 (E_RNA) where: Base-Base interactions energy: -260.128 where: short stacking energy: -113.023 Base-Backbone interact. energy: -0.041 local terms energy: -118.196522 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -33.029 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: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -372.735291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.735291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.788027 (E_RNA) where: Base-Base interactions energy: -256.883 where: short stacking energy: -113.407 Base-Backbone interact. energy: -0.522 local terms energy: -115.382689 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -369.225236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.225236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.398830 (E_RNA) where: Base-Base interactions energy: -242.655 where: short stacking energy: -104.675 Base-Backbone interact. energy: -0.046 local terms energy: -126.697161 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -355.974915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.974915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.162260 (E_RNA) where: Base-Base interactions energy: -242.026 where: short stacking energy: -101.935 Base-Backbone interact. energy: -0.243 local terms energy: -113.893382 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -363.831994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.831994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.082549 (E_RNA) where: Base-Base interactions energy: -248.423 where: short stacking energy: -105.457 Base-Backbone interact. energy: -0.158 local terms energy: -115.501761 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -34.738 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: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -346.806430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.806430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.351326 (E_RNA) where: Base-Base interactions energy: -234.088 where: short stacking energy: -97.569 Base-Backbone interact. energy: -0.762 local terms energy: -112.501988 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -30.167 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -345.312916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.312916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.394646 (E_RNA) where: Base-Base interactions energy: -232.922 where: short stacking energy: -103.461 Base-Backbone interact. energy: -0.441 local terms energy: -112.031760 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -325.315585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.315585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.061743 (E_RNA) where: Base-Base interactions energy: -222.250 where: short stacking energy: -100.588 Base-Backbone interact. energy: -0.299 local terms energy: -103.512140 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -33.949 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: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -337.615687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.615687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.063973 (E_RNA) where: Base-Base interactions energy: -235.007 where: short stacking energy: -100.914 Base-Backbone interact. energy: -0.139 local terms energy: -102.918335 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -30.663 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: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -397.946035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.946035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.989800 (E_RNA) where: Base-Base interactions energy: -273.055 where: short stacking energy: -123.469 Base-Backbone interact. energy: -0.846 local terms energy: -124.088828 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -384.241152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.241152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.574266 (E_RNA) where: Base-Base interactions energy: -256.179 where: short stacking energy: -115.644 Base-Backbone interact. energy: -0.026 local terms energy: -128.369770 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -382.156113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.156113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.427056 (E_RNA) where: Base-Base interactions energy: -261.390 where: short stacking energy: -117.336 Base-Backbone interact. energy: -0.003 local terms energy: -121.034175 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -368.858124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.858124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.161289 (E_RNA) where: Base-Base interactions energy: -251.511 where: short stacking energy: -113.660 Base-Backbone interact. energy: -0.000 local terms energy: -117.650512 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -34.278 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: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -354.409678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.409678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.687235 (E_RNA) where: Base-Base interactions energy: -243.023 where: short stacking energy: -105.944 Base-Backbone interact. energy: -0.447 local terms energy: -111.217426 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -34.823 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: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -354.252729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.252729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.455401 (E_RNA) where: Base-Base interactions energy: -249.165 where: short stacking energy: -106.556 Base-Backbone interact. energy: 1.022 local terms energy: -106.312748 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -34.810 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: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -358.458750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.458750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.852651 (E_RNA) where: Base-Base interactions energy: -242.770 where: short stacking energy: -108.069 Base-Backbone interact. energy: -0.088 local terms energy: -115.994685 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -30.232 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: 476 Temperature: 1.250000 Total energy: -356.526731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.526731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.836513 (E_RNA) where: Base-Base interactions energy: -243.916 where: short stacking energy: -107.631 Base-Backbone interact. energy: -0.448 local terms energy: -112.472907 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -336.682968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.682968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.968274 (E_RNA) where: Base-Base interactions energy: -229.199 where: short stacking energy: -93.074 Base-Backbone interact. energy: -0.094 local terms energy: -107.675579 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -327.739800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.739800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.414939 (E_RNA) where: Base-Base interactions energy: -223.904 where: short stacking energy: -94.183 Base-Backbone interact. energy: -0.006 local terms energy: -104.504949 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -25.861 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: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -390.567608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.567608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.792996 (E_RNA) where: Base-Base interactions energy: -264.339 where: short stacking energy: -114.471 Base-Backbone interact. energy: -0.417 local terms energy: -126.036714 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -36.206 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: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -375.489215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.489215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.780302 (E_RNA) where: Base-Base interactions energy: -261.971 where: short stacking energy: -114.553 Base-Backbone interact. energy: -0.369 local terms energy: -113.440263 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -372.211757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.211757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.345081 (E_RNA) where: Base-Base interactions energy: -248.527 where: short stacking energy: -110.686 Base-Backbone interact. energy: -0.871 local terms energy: -122.946715 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -380.596765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.596765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.914293 (E_RNA) where: Base-Base interactions energy: -254.169 where: short stacking energy: -117.028 Base-Backbone interact. energy: -0.000 local terms energy: -126.744990 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -34.749 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: 477 Temperature: 1.100000 Total energy: -354.893121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.893121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.201372 (E_RNA) where: Base-Base interactions energy: -243.752 where: short stacking energy: -104.698 Base-Backbone interact. energy: 0.019 local terms energy: -111.468365 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -360.970852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.970852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.277111 (E_RNA) where: Base-Base interactions energy: -245.437 where: short stacking energy: -104.548 Base-Backbone interact. energy: -0.006 local terms energy: -115.834926 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -36.197 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: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -358.795319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.795319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.854109 (E_RNA) where: Base-Base interactions energy: -258.837 where: short stacking energy: -114.440 Base-Backbone interact. energy: 0.822 local terms energy: -100.838427 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -349.490801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.490801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.118325 (E_RNA) where: Base-Base interactions energy: -237.821 where: short stacking energy: -104.910 Base-Backbone interact. energy: -0.151 local terms energy: -112.146795 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -30.357 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: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -319.479526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.479526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.759194 (E_RNA) where: Base-Base interactions energy: -229.423 where: short stacking energy: -100.966 Base-Backbone interact. energy: 1.298 local terms energy: -91.634261 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -314.290295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.290295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.660083 (E_RNA) where: Base-Base interactions energy: -214.771 where: short stacking energy: -86.940 Base-Backbone interact. energy: -0.105 local terms energy: -99.783989 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -28.770 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: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -394.083255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.083255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.102709 (E_RNA) where: Base-Base interactions energy: -266.238 where: short stacking energy: -111.985 Base-Backbone interact. energy: -0.030 local terms energy: -127.834960 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -371.978583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.978583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.163364 (E_RNA) where: Base-Base interactions energy: -249.604 where: short stacking energy: -109.639 Base-Backbone interact. energy: -0.061 local terms energy: -122.499004 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -375.657319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.657319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.918470 (E_RNA) where: Base-Base interactions energy: -260.118 where: short stacking energy: -110.113 Base-Backbone interact. energy: -0.418 local terms energy: -115.382489 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -368.650622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.650622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.867056 (E_RNA) where: Base-Base interactions energy: -251.568 where: short stacking energy: -113.567 Base-Backbone interact. energy: -0.002 local terms energy: -117.297917 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -35.385 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: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -370.463247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.463247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.553371 (E_RNA) where: Base-Base interactions energy: -251.180 where: short stacking energy: -106.943 Base-Backbone interact. energy: -0.075 local terms energy: -119.298462 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -368.765713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.765713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.959518 (E_RNA) where: Base-Base interactions energy: -251.845 where: short stacking energy: -107.956 Base-Backbone interact. energy: -0.234 local terms energy: -116.880021 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -339.457752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.457752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.950323 (E_RNA) where: Base-Base interactions energy: -231.948 where: short stacking energy: -97.467 Base-Backbone interact. energy: -0.653 local terms energy: -107.349331 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -31.779 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -327.415867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.415867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.856999 (E_RNA) where: Base-Base interactions energy: -246.001 where: short stacking energy: -104.226 Base-Backbone interact. energy: -0.079 local terms energy: -81.776713 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -5.101 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -29.548 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: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -303.095376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.095376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.302979 (E_RNA) where: Base-Base interactions energy: -204.569 where: short stacking energy: -92.430 Base-Backbone interact. energy: -0.285 local terms energy: -99.449058 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -28.343 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: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -289.605352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.605352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.083602 (E_RNA) where: Base-Base interactions energy: -201.414 where: short stacking energy: -77.602 Base-Backbone interact. energy: -0.072 local terms energy: -88.597406 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -25.217 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: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -396.395902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.395902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.555076 (E_RNA) where: Base-Base interactions energy: -268.765 where: short stacking energy: -121.916 Base-Backbone interact. energy: -0.020 local terms energy: -127.770796 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -388.723161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.723161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.760920 (E_RNA) where: Base-Base interactions energy: -269.100 where: short stacking energy: -112.464 Base-Backbone interact. energy: -0.008 local terms energy: -119.652772 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -381.021774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.021774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.460291 (E_RNA) where: Base-Base interactions energy: -253.499 where: short stacking energy: -123.145 Base-Backbone interact. energy: -0.016 local terms energy: -127.945581 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -41.138 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: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -373.516011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.516011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.706562 (E_RNA) where: Base-Base interactions energy: -264.045 where: short stacking energy: -122.591 Base-Backbone interact. energy: -0.708 local terms energy: -108.952809 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -367.216900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.216900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.330910 (E_RNA) where: Base-Base interactions energy: -251.308 where: short stacking energy: -111.888 Base-Backbone interact. energy: -0.002 local terms energy: -116.021255 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -354.150317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.150317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.457548 (E_RNA) where: Base-Base interactions energy: -238.182 where: short stacking energy: -106.625 Base-Backbone interact. energy: -0.607 local terms energy: -115.668369 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -348.040526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.040526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.184930 (E_RNA) where: Base-Base interactions energy: -237.414 where: short stacking energy: -103.633 Base-Backbone interact. energy: -0.106 local terms energy: -110.665176 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -30.800 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -332.694976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.694976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.791439 (E_RNA) where: Base-Base interactions energy: -231.348 where: short stacking energy: -92.075 Base-Backbone interact. energy: -0.157 local terms energy: -101.286623 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -27.094 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: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -327.193026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.193026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.439112 (E_RNA) where: Base-Base interactions energy: -217.814 where: short stacking energy: -90.902 Base-Backbone interact. energy: -0.236 local terms energy: -109.388664 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -29.705 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -310.535594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.535594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.083287 (E_RNA) where: Base-Base interactions energy: -213.446 where: short stacking energy: -87.138 Base-Backbone interact. energy: -0.041 local terms energy: -97.596010 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -10.036 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -30.471 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: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -394.315617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.315617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.526254 (E_RNA) where: Base-Base interactions energy: -270.246 where: short stacking energy: -119.421 Base-Backbone interact. energy: -0.002 local terms energy: -124.278283 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -387.782441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.782441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.874386 (E_RNA) where: Base-Base interactions energy: -269.933 where: short stacking energy: -118.461 Base-Backbone interact. energy: 0.140 local terms energy: -118.081942 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -32.429 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -376.217856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.217856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.451836 (E_RNA) where: Base-Base interactions energy: -251.369 where: short stacking energy: -117.658 Base-Backbone interact. energy: -0.464 local terms energy: -124.619602 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -363.709900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.709900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.903000 (E_RNA) where: Base-Base interactions energy: -247.626 where: short stacking energy: -107.108 Base-Backbone interact. energy: -0.129 local terms energy: -116.148055 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -360.676558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.676558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.822217 (E_RNA) where: Base-Base interactions energy: -235.610 where: short stacking energy: -95.105 Base-Backbone interact. energy: -0.575 local terms energy: -124.637291 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -30.979 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: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -358.590699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.590699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.686347 (E_RNA) where: Base-Base interactions energy: -245.124 where: short stacking energy: -110.469 Base-Backbone interact. energy: -0.000 local terms energy: -113.562108 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -343.123965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.123965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.373691 (E_RNA) where: Base-Base interactions energy: -234.689 where: short stacking energy: -101.769 Base-Backbone interact. energy: -0.084 local terms energy: -108.600921 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -332.400227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.400227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.805182 (E_RNA) where: Base-Base interactions energy: -228.417 where: short stacking energy: -104.540 Base-Backbone interact. energy: -0.040 local terms energy: -104.347281 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -33.476 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: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -334.883037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.883037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.821431 (E_RNA) where: Base-Base interactions energy: -226.286 where: short stacking energy: -99.652 Base-Backbone interact. energy: -1.080 local terms energy: -108.455918 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -31.732 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: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -318.437968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.437968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.636609 (E_RNA) where: Base-Base interactions energy: -220.272 where: short stacking energy: -96.127 Base-Backbone interact. energy: -0.620 local terms energy: -97.744906 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -391.522396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.522396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.596804 (E_RNA) where: Base-Base interactions energy: -273.975 where: short stacking energy: -126.947 Base-Backbone interact. energy: -0.015 local terms energy: -117.606976 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -394.809254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.809254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.864495 (E_RNA) where: Base-Base interactions energy: -265.898 where: short stacking energy: -119.603 Base-Backbone interact. energy: -0.846 local terms energy: -128.120490 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -34.456 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: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -392.513932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.513932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.584019 (E_RNA) where: Base-Base interactions energy: -271.823 where: short stacking energy: -125.176 Base-Backbone interact. energy: -0.358 local terms energy: -120.402888 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -369.366150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.366150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.724525 (E_RNA) where: Base-Base interactions energy: -245.855 where: short stacking energy: -110.877 Base-Backbone interact. energy: -0.469 local terms energy: -123.399638 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -35.936 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: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -354.177630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.177630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.245970 (E_RNA) where: Base-Base interactions energy: -244.682 where: short stacking energy: -104.418 Base-Backbone interact. energy: -0.103 local terms energy: -109.460494 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -351.510227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.510227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.708685 (E_RNA) where: Base-Base interactions energy: -237.684 where: short stacking energy: -103.423 Base-Backbone interact. energy: -0.288 local terms energy: -113.735740 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -34.001 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: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -352.581988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.581988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.734440 (E_RNA) where: Base-Base interactions energy: -248.732 where: short stacking energy: -107.971 Base-Backbone interact. energy: -0.161 local terms energy: -103.842285 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -31.344 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: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -332.143157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.143157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.266732 (E_RNA) where: Base-Base interactions energy: -221.744 where: short stacking energy: -101.313 Base-Backbone interact. energy: -0.007 local terms energy: -110.515659 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -338.317482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.317482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.778493 (E_RNA) where: Base-Base interactions energy: -231.774 where: short stacking energy: -98.607 Base-Backbone interact. energy: -0.108 local terms energy: -106.896314 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -31.457 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: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -309.521956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.521956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.189172 (E_RNA) where: Base-Base interactions energy: -208.909 where: short stacking energy: -88.518 Base-Backbone interact. energy: -0.166 local terms energy: -101.115003 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -26.539 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: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -394.007675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.007675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.026084 (E_RNA) where: Base-Base interactions energy: -267.932 where: short stacking energy: -120.772 Base-Backbone interact. energy: -0.089 local terms energy: -126.005124 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -387.385444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.385444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.451363 (E_RNA) where: Base-Base interactions energy: -270.762 where: short stacking energy: -118.782 Base-Backbone interact. energy: -0.566 local terms energy: -116.123731 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -383.043291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.043291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.374680 (E_RNA) where: Base-Base interactions energy: -259.102 where: short stacking energy: -116.241 Base-Backbone interact. energy: 0.737 local terms energy: -125.009011 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -37.104 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: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -364.553552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.553552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.721121 (E_RNA) where: Base-Base interactions energy: -242.992 where: short stacking energy: -109.092 Base-Backbone interact. energy: -0.420 local terms energy: -121.308437 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -31.984 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: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -367.738293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.738293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.895168 (E_RNA) where: Base-Base interactions energy: -257.137 where: short stacking energy: -117.420 Base-Backbone interact. energy: -0.023 local terms energy: -110.735374 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -11.516 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -362.553897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.553897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.023147 (E_RNA) where: Base-Base interactions energy: -248.901 where: short stacking energy: -103.391 Base-Backbone interact. energy: -0.421 local terms energy: -113.700961 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -31.673 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: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -335.461138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.461138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.595831 (E_RNA) where: Base-Base interactions energy: -232.679 where: short stacking energy: -102.074 Base-Backbone interact. energy: 0.444 local terms energy: -103.360873 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -31.563 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: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -342.006001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.006001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.433550 (E_RNA) where: Base-Base interactions energy: -226.418 where: short stacking energy: -94.055 Base-Backbone interact. energy: -1.259 local terms energy: -114.756589 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -31.133 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: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -330.391485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.391485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.669534 (E_RNA) where: Base-Base interactions energy: -225.427 where: short stacking energy: -96.520 Base-Backbone interact. energy: -0.375 local terms energy: -104.868254 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -30.443 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -289.892795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.892795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.894607 (E_RNA) where: Base-Base interactions energy: -194.586 where: short stacking energy: -79.227 Base-Backbone interact. energy: -0.579 local terms energy: -98.729780 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -394.399020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.399020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.479482 (E_RNA) where: Base-Base interactions energy: -264.457 where: short stacking energy: -116.956 Base-Backbone interact. energy: -0.235 local terms energy: -129.787514 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -387.401041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.401041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.541205 (E_RNA) where: Base-Base interactions energy: -262.078 where: short stacking energy: -120.432 Base-Backbone interact. energy: -0.370 local terms energy: -125.093220 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -380.870256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.870256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.969261 (E_RNA) where: Base-Base interactions energy: -252.024 where: short stacking energy: -115.625 Base-Backbone interact. energy: -0.014 local terms energy: -128.931162 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -378.913829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.913829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.185632 (E_RNA) where: Base-Base interactions energy: -257.882 where: short stacking energy: -115.379 Base-Backbone interact. energy: -0.436 local terms energy: -120.868210 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -34.505 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: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -365.274895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.274895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.287392 (E_RNA) where: Base-Base interactions energy: -250.136 where: short stacking energy: -108.332 Base-Backbone interact. energy: -0.124 local terms energy: -115.028122 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -356.490765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.490765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.674942 (E_RNA) where: Base-Base interactions energy: -239.721 where: short stacking energy: -101.810 Base-Backbone interact. energy: -0.025 local terms energy: -116.929130 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -348.540806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.540806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.036874 (E_RNA) where: Base-Base interactions energy: -237.227 where: short stacking energy: -102.294 Base-Backbone interact. energy: -0.208 local terms energy: -111.602251 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -341.881443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.881443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.101912 (E_RNA) where: Base-Base interactions energy: -226.543 where: short stacking energy: -104.283 Base-Backbone interact. energy: -0.031 local terms energy: -115.527758 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -335.242642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.242642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.476158 (E_RNA) where: Base-Base interactions energy: -228.866 where: short stacking energy: -98.188 Base-Backbone interact. energy: 0.326 local terms energy: -106.936184 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -276.538271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.538271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.957436 (E_RNA) where: Base-Base interactions energy: -190.223 where: short stacking energy: -80.901 Base-Backbone interact. energy: 0.216 local terms energy: -94.951013 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -387.255362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.255362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.331885 (E_RNA) where: Base-Base interactions energy: -277.199 where: short stacking energy: -119.393 Base-Backbone interact. energy: -0.051 local terms energy: -110.081769 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -392.787879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.787879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.815541 (E_RNA) where: Base-Base interactions energy: -262.686 where: short stacking energy: -118.683 Base-Backbone interact. energy: -0.034 local terms energy: -130.095801 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -371.821511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.821511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.924489 (E_RNA) where: Base-Base interactions energy: -247.820 where: short stacking energy: -106.025 Base-Backbone interact. energy: -0.555 local terms energy: -123.550038 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -27.775 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: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -371.481798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.481798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.714611 (E_RNA) where: Base-Base interactions energy: -249.565 where: short stacking energy: -115.192 Base-Backbone interact. energy: 0.418 local terms energy: -122.567662 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -351.658908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.658908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.736180 (E_RNA) where: Base-Base interactions energy: -245.672 where: short stacking energy: -108.197 Base-Backbone interact. energy: -0.409 local terms energy: -105.655388 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -29.349 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: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -366.285992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.285992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.768598 (E_RNA) where: Base-Base interactions energy: -247.823 where: short stacking energy: -110.239 Base-Backbone interact. energy: -1.087 local terms energy: -117.857939 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -35.268 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: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -367.571259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.571259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.932232 (E_RNA) where: Base-Base interactions energy: -251.173 where: short stacking energy: -111.276 Base-Backbone interact. energy: -0.431 local terms energy: -116.328641 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -33.865 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: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -349.825550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.825550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.552256 (E_RNA) where: Base-Base interactions energy: -243.037 where: short stacking energy: -110.401 Base-Backbone interact. energy: -0.201 local terms energy: -107.314303 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -35.457 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: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -328.769690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.769690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.306272 (E_RNA) where: Base-Base interactions energy: -227.620 where: short stacking energy: -92.222 Base-Backbone interact. energy: -0.107 local terms energy: -101.579962 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -300.776803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.776803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.950649 (E_RNA) where: Base-Base interactions energy: -209.716 where: short stacking energy: -87.817 Base-Backbone interact. energy: 0.687 local terms energy: -92.921846 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -24.342 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: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -391.898611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.898611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.390202 (E_RNA) where: Base-Base interactions energy: -263.599 where: short stacking energy: -112.909 Base-Backbone interact. energy: -0.109 local terms energy: -128.681968 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -35.485 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: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -392.207457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.207457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.232019 (E_RNA) where: Base-Base interactions energy: -263.683 where: short stacking energy: -122.007 Base-Backbone interact. energy: -0.012 local terms energy: -128.537521 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -37.166 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: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -390.115241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.115241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.488217 (E_RNA) where: Base-Base interactions energy: -262.224 where: short stacking energy: -128.671 Base-Backbone interact. energy: -0.339 local terms energy: -127.925013 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -360.436869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.436869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.587588 (E_RNA) where: Base-Base interactions energy: -250.877 where: short stacking energy: -111.023 Base-Backbone interact. energy: -0.764 local terms energy: -108.946187 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -35.546 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: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -371.841504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.841504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.029581 (E_RNA) where: Base-Base interactions energy: -247.857 where: short stacking energy: -110.966 Base-Backbone interact. energy: -0.159 local terms energy: -124.014158 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -342.763954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.763954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.879764 (E_RNA) where: Base-Base interactions energy: -232.590 where: short stacking energy: -97.578 Base-Backbone interact. energy: 0.101 local terms energy: -110.390112 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -26.724 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -349.640312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.640312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.970209 (E_RNA) where: Base-Base interactions energy: -234.539 where: short stacking energy: -100.908 Base-Backbone interact. energy: -0.019 local terms energy: -115.411826 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -32.313 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: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -352.897177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.897177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.209040 (E_RNA) where: Base-Base interactions energy: -240.168 where: short stacking energy: -114.703 Base-Backbone interact. energy: -0.003 local terms energy: -113.038072 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -322.455598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.455598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.067548 (E_RNA) where: Base-Base interactions energy: -215.790 where: short stacking energy: -96.877 Base-Backbone interact. energy: -0.279 local terms energy: -106.997953 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -25.763 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: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -312.248843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.248843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.719873 (E_RNA) where: Base-Base interactions energy: -224.565 where: short stacking energy: -87.437 Base-Backbone interact. energy: -0.756 local terms energy: -87.399410 where: bonds (distance) C4'-P energy: -10.173 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -27.497 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: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -401.423158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.423158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.701422 (E_RNA) where: Base-Base interactions energy: -274.586 where: short stacking energy: -128.219 Base-Backbone interact. energy: -1.025 local terms energy: -126.090635 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -33.146 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: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -380.648306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.648306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.207868 (E_RNA) where: Base-Base interactions energy: -259.704 where: short stacking energy: -122.701 Base-Backbone interact. energy: 0.641 local terms energy: -122.144706 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -393.299068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.299068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.764707 (E_RNA) where: Base-Base interactions energy: -273.035 where: short stacking energy: -123.550 Base-Backbone interact. energy: -0.000 local terms energy: -120.729008 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -35.882 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: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -364.910062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.910062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.071100 (E_RNA) where: Base-Base interactions energy: -248.817 where: short stacking energy: -112.024 Base-Backbone interact. energy: -0.038 local terms energy: -116.215866 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -360.629421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.629421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.782285 (E_RNA) where: Base-Base interactions energy: -242.853 where: short stacking energy: -99.825 Base-Backbone interact. energy: -0.242 local terms energy: -117.687024 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -361.222479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.222479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.300494 (E_RNA) where: Base-Base interactions energy: -239.876 where: short stacking energy: -106.363 Base-Backbone interact. energy: -0.431 local terms energy: -120.993541 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -352.183151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.183151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.348788 (E_RNA) where: Base-Base interactions energy: -236.401 where: short stacking energy: -101.158 Base-Backbone interact. energy: -0.135 local terms energy: -115.812812 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -30.928 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: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -353.109388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.109388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.275048 (E_RNA) where: Base-Base interactions energy: -254.678 where: short stacking energy: -109.088 Base-Backbone interact. energy: 0.710 local terms energy: -99.306411 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -312.623563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.623563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.710212 (E_RNA) where: Base-Base interactions energy: -209.943 where: short stacking energy: -91.083 Base-Backbone interact. energy: -0.118 local terms energy: -102.649558 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -29.840 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: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -318.622526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.622526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.848640 (E_RNA) where: Base-Base interactions energy: -208.724 where: short stacking energy: -92.228 Base-Backbone interact. energy: -0.620 local terms energy: -110.504343 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -29.146 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: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -386.187676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.187676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.316560 (E_RNA) where: Base-Base interactions energy: -262.707 where: short stacking energy: -122.239 Base-Backbone interact. energy: -0.750 local terms energy: -122.859529 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -386.669253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.669253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.989063 (E_RNA) where: Base-Base interactions energy: -262.941 where: short stacking energy: -120.536 Base-Backbone interact. energy: -0.001 local terms energy: -124.046922 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -34.570 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: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -387.210850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.210850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.625433 (E_RNA) where: Base-Base interactions energy: -265.815 where: short stacking energy: -122.505 Base-Backbone interact. energy: -0.001 local terms energy: -121.810157 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -35.189 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: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -366.460638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.460638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.622108 (E_RNA) where: Base-Base interactions energy: -247.313 where: short stacking energy: -106.776 Base-Backbone interact. energy: -0.171 local terms energy: -119.138308 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -373.848001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.848001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.106978 (E_RNA) where: Base-Base interactions energy: -248.810 where: short stacking energy: -111.480 Base-Backbone interact. energy: -0.248 local terms energy: -125.049246 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -34.973 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: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -356.769539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.769539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.111401 (E_RNA) where: Base-Base interactions energy: -239.247 where: short stacking energy: -98.555 Base-Backbone interact. energy: -0.622 local terms energy: -117.242774 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -35.957 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: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -342.796567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.796567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.882608 (E_RNA) where: Base-Base interactions energy: -236.160 where: short stacking energy: -97.417 Base-Backbone interact. energy: -0.064 local terms energy: -106.658437 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -323.655102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.655102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.248179 (E_RNA) where: Base-Base interactions energy: -221.857 where: short stacking energy: -88.784 Base-Backbone interact. energy: -0.287 local terms energy: -102.103733 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -333.518297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.518297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.873542 (E_RNA) where: Base-Base interactions energy: -228.466 where: short stacking energy: -103.381 Base-Backbone interact. energy: -0.727 local terms energy: -104.679874 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -28.928 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: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -301.856386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.856386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.025179 (E_RNA) where: Base-Base interactions energy: -196.579 where: short stacking energy: -89.459 Base-Backbone interact. energy: -0.394 local terms energy: -107.052299 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -395.654124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.654124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.932818 (E_RNA) where: Base-Base interactions energy: -271.888 where: short stacking energy: -122.430 Base-Backbone interact. energy: 1.169 local terms energy: -125.214309 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -36.487 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: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -387.457541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.457541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.535454 (E_RNA) where: Base-Base interactions energy: -256.939 where: short stacking energy: -113.952 Base-Backbone interact. energy: -0.416 local terms energy: -130.180874 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -382.276166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.276166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.654679 (E_RNA) where: Base-Base interactions energy: -262.545 where: short stacking energy: -115.648 Base-Backbone interact. energy: -0.000 local terms energy: -120.109838 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -368.728036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.728036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.952676 (E_RNA) where: Base-Base interactions energy: -257.631 where: short stacking energy: -109.680 Base-Backbone interact. energy: -0.306 local terms energy: -111.016573 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -31.368 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: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -362.675623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.675623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.102440 (E_RNA) where: Base-Base interactions energy: -244.032 where: short stacking energy: -107.987 Base-Backbone interact. energy: -0.091 local terms energy: -118.979624 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -32.825 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: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -359.140686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.140686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.239188 (E_RNA) where: Base-Base interactions energy: -247.525 where: short stacking energy: -102.759 Base-Backbone interact. energy: -0.614 local terms energy: -111.100043 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -8.419 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -360.209101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.209101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.488327 (E_RNA) where: Base-Base interactions energy: -243.295 where: short stacking energy: -107.548 Base-Backbone interact. energy: -0.916 local terms energy: -116.277272 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -345.315859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.315859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.689991 (E_RNA) where: Base-Base interactions energy: -237.232 where: short stacking energy: -104.711 Base-Backbone interact. energy: -0.433 local terms energy: -108.024968 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -345.209543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.209543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.289845 (E_RNA) where: Base-Base interactions energy: -239.282 where: short stacking energy: -96.605 Base-Backbone interact. energy: -0.019 local terms energy: -105.988506 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -326.133059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.133059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.713482 (E_RNA) where: Base-Base interactions energy: -221.363 where: short stacking energy: -93.408 Base-Backbone interact. energy: -0.001 local terms energy: -105.349200 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -32.428 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: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -393.624243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.624243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.871167 (E_RNA) where: Base-Base interactions energy: -265.185 where: short stacking energy: -124.310 Base-Backbone interact. energy: -0.657 local terms energy: -128.029434 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -391.257700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.257700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.461657 (E_RNA) where: Base-Base interactions energy: -265.658 where: short stacking energy: -113.014 Base-Backbone interact. energy: -1.411 local terms energy: -124.393262 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -380.645171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.645171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.646664 (E_RNA) where: Base-Base interactions energy: -256.949 where: short stacking energy: -112.790 Base-Backbone interact. energy: -0.001 local terms energy: -123.696830 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -368.868761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.868761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.172241 (E_RNA) where: Base-Base interactions energy: -257.156 where: short stacking energy: -108.454 Base-Backbone interact. energy: -1.720 local terms energy: -110.296993 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -29.483 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: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -357.578430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.578430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.722603 (E_RNA) where: Base-Base interactions energy: -246.779 where: short stacking energy: -105.678 Base-Backbone interact. energy: -0.157 local terms energy: -110.786526 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -359.143266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.143266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.158600 (E_RNA) where: Base-Base interactions energy: -240.548 where: short stacking energy: -109.265 Base-Backbone interact. energy: 0.747 local terms energy: -119.357329 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -343.695291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.695291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.856620 (E_RNA) where: Base-Base interactions energy: -239.558 where: short stacking energy: -100.347 Base-Backbone interact. energy: -0.320 local terms energy: -103.977793 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -30.290 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: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -350.835994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.835994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.034693 (E_RNA) where: Base-Base interactions energy: -236.917 where: short stacking energy: -107.037 Base-Backbone interact. energy: 0.352 local terms energy: -114.470513 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -35.131 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: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -328.343742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.343742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.644906 (E_RNA) where: Base-Base interactions energy: -229.582 where: short stacking energy: -95.251 Base-Backbone interact. energy: -0.554 local terms energy: -98.508863 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -28.054 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: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -327.675508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.675508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.203346 (E_RNA) where: Base-Base interactions energy: -222.918 where: short stacking energy: -93.435 Base-Backbone interact. energy: -0.008 local terms energy: -105.277421 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -390.804957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.804957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.138138 (E_RNA) where: Base-Base interactions energy: -267.764 where: short stacking energy: -122.983 Base-Backbone interact. energy: -0.536 local terms energy: -122.837544 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -37.376 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: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -385.706610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.706610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.763055 (E_RNA) where: Base-Base interactions energy: -263.345 where: short stacking energy: -119.031 Base-Backbone interact. energy: 0.699 local terms energy: -123.117133 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -377.082878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.082878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.250085 (E_RNA) where: Base-Base interactions energy: -263.054 where: short stacking energy: -117.476 Base-Backbone interact. energy: -0.304 local terms energy: -113.891935 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -33.701 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: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -378.893743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.893743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.024741 (E_RNA) where: Base-Base interactions energy: -258.920 where: short stacking energy: -118.188 Base-Backbone interact. energy: -0.001 local terms energy: -120.103853 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -361.652183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.652183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.040618 (E_RNA) where: Base-Base interactions energy: -243.681 where: short stacking energy: -105.637 Base-Backbone interact. energy: -0.004 local terms energy: -118.355377 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -33.119 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: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -352.698642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.698642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.829158 (E_RNA) where: Base-Base interactions energy: -234.594 where: short stacking energy: -100.886 Base-Backbone interact. energy: -0.029 local terms energy: -118.206139 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -348.572345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.572345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.023179 (E_RNA) where: Base-Base interactions energy: -238.154 where: short stacking energy: -90.466 Base-Backbone interact. energy: -0.541 local terms energy: -110.327580 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -31.996 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: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -348.168065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.168065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.485612 (E_RNA) where: Base-Base interactions energy: -235.578 where: short stacking energy: -107.832 Base-Backbone interact. energy: -0.075 local terms energy: -112.833055 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -335.558691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.558691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.762307 (E_RNA) where: Base-Base interactions energy: -229.352 where: short stacking energy: -105.062 Base-Backbone interact. energy: -0.124 local terms energy: -106.286570 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -28.824 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: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -313.154022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.154022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.829305 (E_RNA) where: Base-Base interactions energy: -213.639 where: short stacking energy: -88.914 Base-Backbone interact. energy: -0.105 local terms energy: -100.085251 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -23.391 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: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -395.020441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.020441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.138510 (E_RNA) where: Base-Base interactions energy: -273.818 where: short stacking energy: -127.037 Base-Backbone interact. energy: -0.003 local terms energy: -121.317433 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -389.372293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.372293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.401700 (E_RNA) where: Base-Base interactions energy: -259.263 where: short stacking energy: -118.105 Base-Backbone interact. energy: -0.001 local terms energy: -130.138580 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -380.074777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.074777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.281625 (E_RNA) where: Base-Base interactions energy: -260.015 where: short stacking energy: -114.166 Base-Backbone interact. energy: -0.031 local terms energy: -120.236328 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -367.453815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.453815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.534469 (E_RNA) where: Base-Base interactions energy: -252.123 where: short stacking energy: -108.749 Base-Backbone interact. energy: -0.002 local terms energy: -115.409810 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -33.396 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: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -353.407806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.407806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.735853 (E_RNA) where: Base-Base interactions energy: -233.288 where: short stacking energy: -101.834 Base-Backbone interact. energy: -0.141 local terms energy: -120.307074 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -30.642 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: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -355.214680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.214680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.458772 (E_RNA) where: Base-Base interactions energy: -239.712 where: short stacking energy: -106.700 Base-Backbone interact. energy: -0.051 local terms energy: -115.695253 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -358.866335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.866335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.951657 (E_RNA) where: Base-Base interactions energy: -241.647 where: short stacking energy: -109.038 Base-Backbone interact. energy: -0.007 local terms energy: -117.297600 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -334.162426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.162426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.564837 (E_RNA) where: Base-Base interactions energy: -230.582 where: short stacking energy: -95.660 Base-Backbone interact. energy: -0.496 local terms energy: -103.486291 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -36.151 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: 491 Temperature: 1.300000 Total energy: -332.223307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.223307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.666401 (E_RNA) where: Base-Base interactions energy: -237.968 where: short stacking energy: -103.584 Base-Backbone interact. energy: -0.002 local terms energy: -94.695837 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -28.954 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: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -322.858796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.858796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.128865 (E_RNA) where: Base-Base interactions energy: -234.995 where: short stacking energy: -97.115 Base-Backbone interact. energy: 0.696 local terms energy: -88.830364 where: bonds (distance) C4'-P energy: -7.202 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -26.126 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: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -393.389224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.389224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.554675 (E_RNA) where: Base-Base interactions energy: -267.194 where: short stacking energy: -120.907 Base-Backbone interact. energy: -0.259 local terms energy: -126.102153 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -381.253499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.253499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.402581 (E_RNA) where: Base-Base interactions energy: -254.411 where: short stacking energy: -117.512 Base-Backbone interact. energy: -0.002 local terms energy: -126.989692 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -374.539294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.539294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.774319 (E_RNA) where: Base-Base interactions energy: -251.565 where: short stacking energy: -108.261 Base-Backbone interact. energy: -0.678 local terms energy: -122.531806 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -381.932199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.932199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.000908 (E_RNA) where: Base-Base interactions energy: -256.685 where: short stacking energy: -111.675 Base-Backbone interact. energy: -0.020 local terms energy: -125.295412 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -364.126414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.126414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.339535 (E_RNA) where: Base-Base interactions energy: -252.880 where: short stacking energy: -114.881 Base-Backbone interact. energy: 0.403 local terms energy: -111.863155 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -29.049 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -354.442626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.442626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.728392 (E_RNA) where: Base-Base interactions energy: -238.912 where: short stacking energy: -100.032 Base-Backbone interact. energy: 1.085 local terms energy: -116.901044 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -334.114447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.114447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.602377 (E_RNA) where: Base-Base interactions energy: -232.902 where: short stacking energy: -98.027 Base-Backbone interact. energy: -0.076 local terms energy: -101.624150 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -29.501 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: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -339.449263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.449263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.175463 (E_RNA) where: Base-Base interactions energy: -239.917 where: short stacking energy: -108.617 Base-Backbone interact. energy: -0.008 local terms energy: -100.249832 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -32.569 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: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -344.298965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.298965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.469815 (E_RNA) where: Base-Base interactions energy: -237.228 where: short stacking energy: -102.308 Base-Backbone interact. energy: -0.005 local terms energy: -107.236855 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -30.682 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: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -335.243921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.243921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.753492 (E_RNA) where: Base-Base interactions energy: -230.131 where: short stacking energy: -101.014 Base-Backbone interact. energy: 0.467 local terms energy: -106.089271 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -31.194 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: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -398.149913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.149913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.579045 (E_RNA) where: Base-Base interactions energy: -271.355 where: short stacking energy: -118.822 Base-Backbone interact. energy: -0.002 local terms energy: -127.221196 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -33.305 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: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -382.940780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.940780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.230222 (E_RNA) where: Base-Base interactions energy: -249.060 where: short stacking energy: -110.437 Base-Backbone interact. energy: -0.003 local terms energy: -134.167808 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -35.327 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: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -379.079239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.079239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.284992 (E_RNA) where: Base-Base interactions energy: -254.012 where: short stacking energy: -120.619 Base-Backbone interact. energy: -0.024 local terms energy: -125.248526 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -366.906202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.906202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.029547 (E_RNA) where: Base-Base interactions energy: -252.705 where: short stacking energy: -101.263 Base-Backbone interact. energy: -0.211 local terms energy: -114.113495 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -366.561332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.561332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.605652 (E_RNA) where: Base-Base interactions energy: -250.614 where: short stacking energy: -118.030 Base-Backbone interact. energy: -0.588 local terms energy: -115.403631 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -356.388141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.388141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.742948 (E_RNA) where: Base-Base interactions energy: -244.910 where: short stacking energy: -115.847 Base-Backbone interact. energy: -0.851 local terms energy: -110.981300 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -34.097 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: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -342.389071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.389071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.586549 (E_RNA) where: Base-Base interactions energy: -231.670 where: short stacking energy: -103.442 Base-Backbone interact. energy: -0.685 local terms energy: -110.231645 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -360.778265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.778265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.086989 (E_RNA) where: Base-Base interactions energy: -248.869 where: short stacking energy: -113.195 Base-Backbone interact. energy: -0.453 local terms energy: -111.765540 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -36.533 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: 493 Temperature: 1.300000 Total energy: -334.826427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.826427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.902231 (E_RNA) where: Base-Base interactions energy: -225.270 where: short stacking energy: -94.452 Base-Backbone interact. energy: -0.009 local terms energy: -109.622888 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -29.140 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: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -328.165068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.165068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.242715 (E_RNA) where: Base-Base interactions energy: -235.106 where: short stacking energy: -102.177 Base-Backbone interact. energy: -0.004 local terms energy: -93.131760 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -392.574120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.574120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.654244 (E_RNA) where: Base-Base interactions energy: -267.554 where: short stacking energy: -125.209 Base-Backbone interact. energy: -0.006 local terms energy: -125.093386 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -385.616181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.616181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.010208 (E_RNA) where: Base-Base interactions energy: -255.499 where: short stacking energy: -112.375 Base-Backbone interact. energy: -0.974 local terms energy: -129.536878 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -379.079657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.079657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.111403 (E_RNA) where: Base-Base interactions energy: -269.475 where: short stacking energy: -117.894 Base-Backbone interact. energy: -0.008 local terms energy: -109.629131 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -373.730745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.730745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.865103 (E_RNA) where: Base-Base interactions energy: -261.014 where: short stacking energy: -115.460 Base-Backbone interact. energy: -0.022 local terms energy: -112.828468 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -364.881992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.881992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.032341 (E_RNA) where: Base-Base interactions energy: -258.889 where: short stacking energy: -107.817 Base-Backbone interact. energy: -0.009 local terms energy: -106.134243 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -34.801 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: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -348.857490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.857490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.974775 (E_RNA) where: Base-Base interactions energy: -237.075 where: short stacking energy: -106.342 Base-Backbone interact. energy: -0.414 local terms energy: -111.485893 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -30.765 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: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -345.049593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.049593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.480068 (E_RNA) where: Base-Base interactions energy: -234.068 where: short stacking energy: -100.692 Base-Backbone interact. energy: -0.164 local terms energy: -111.248501 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -30.157 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: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -336.536335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.536335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.755632 (E_RNA) where: Base-Base interactions energy: -231.380 where: short stacking energy: -92.155 Base-Backbone interact. energy: -0.270 local terms energy: -105.105283 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -336.376969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.376969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.536176 (E_RNA) where: Base-Base interactions energy: -221.902 where: short stacking energy: -93.266 Base-Backbone interact. energy: -0.048 local terms energy: -114.586732 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -317.968122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.968122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.174602 (E_RNA) where: Base-Base interactions energy: -221.324 where: short stacking energy: -95.690 Base-Backbone interact. energy: 2.066 local terms energy: -98.916887 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -28.797 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -376.359024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.359024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.445433 (E_RNA) where: Base-Base interactions energy: -252.589 where: short stacking energy: -115.618 Base-Backbone interact. energy: -0.021 local terms energy: -123.835842 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -383.725651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.725651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.872758 (E_RNA) where: Base-Base interactions energy: -261.907 where: short stacking energy: -123.147 Base-Backbone interact. energy: -0.018 local terms energy: -121.947676 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -387.114874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.114874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.158964 (E_RNA) where: Base-Base interactions energy: -261.742 where: short stacking energy: -121.474 Base-Backbone interact. energy: -0.016 local terms energy: -125.401787 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -367.425241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.425241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.833866 (E_RNA) where: Base-Base interactions energy: -247.977 where: short stacking energy: -111.227 Base-Backbone interact. energy: -0.009 local terms energy: -119.847677 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -360.734853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.734853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.923781 (E_RNA) where: Base-Base interactions energy: -250.754 where: short stacking energy: -111.365 Base-Backbone interact. energy: -0.105 local terms energy: -110.064573 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -359.914585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.914585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.178579 (E_RNA) where: Base-Base interactions energy: -240.790 where: short stacking energy: -104.442 Base-Backbone interact. energy: -0.370 local terms energy: -119.018721 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -34.013 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: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -341.846208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.846208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.864680 (E_RNA) where: Base-Base interactions energy: -230.532 where: short stacking energy: -100.856 Base-Backbone interact. energy: 0.665 local terms energy: -111.998056 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -351.653854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.653854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.128329 (E_RNA) where: Base-Base interactions energy: -240.735 where: short stacking energy: -114.001 Base-Backbone interact. energy: -0.048 local terms energy: -111.345063 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -36.209 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: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -330.576355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.576355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.952600 (E_RNA) where: Base-Base interactions energy: -239.225 where: short stacking energy: -104.575 Base-Backbone interact. energy: 1.026 local terms energy: -92.754018 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -322.466017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.466017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.668822 (E_RNA) where: Base-Base interactions energy: -218.390 where: short stacking energy: -88.570 Base-Backbone interact. energy: -0.135 local terms energy: -104.144186 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -392.769763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.769763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.314830 (E_RNA) where: Base-Base interactions energy: -272.411 where: short stacking energy: -123.799 Base-Backbone interact. energy: -0.004 local terms energy: -120.900255 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -38.274 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: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -388.989991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.989991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.153438 (E_RNA) where: Base-Base interactions energy: -256.421 where: short stacking energy: -114.077 Base-Backbone interact. energy: -0.001 local terms energy: -132.731918 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -33.868 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: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -370.826664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.826664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.920803 (E_RNA) where: Base-Base interactions energy: -253.599 where: short stacking energy: -117.070 Base-Backbone interact. energy: -0.354 local terms energy: -116.968738 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -380.837914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.837914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.839531 (E_RNA) where: Base-Base interactions energy: -258.678 where: short stacking energy: -113.984 Base-Backbone interact. energy: -0.043 local terms energy: -122.118733 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -365.616960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.616960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.874861 (E_RNA) where: Base-Base interactions energy: -248.832 where: short stacking energy: -110.015 Base-Backbone interact. energy: -0.046 local terms energy: -116.996956 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -353.143964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.143964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.245267 (E_RNA) where: Base-Base interactions energy: -238.523 where: short stacking energy: -102.300 Base-Backbone interact. energy: -0.069 local terms energy: -114.653413 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -349.002888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.002888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.201342 (E_RNA) where: Base-Base interactions energy: -239.558 where: short stacking energy: -104.771 Base-Backbone interact. energy: -0.357 local terms energy: -109.286230 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -332.953641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.953641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.119526 (E_RNA) where: Base-Base interactions energy: -236.573 where: short stacking energy: -106.181 Base-Backbone interact. energy: -0.188 local terms energy: -96.358335 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -323.630462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.630462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.863968 (E_RNA) where: Base-Base interactions energy: -221.947 where: short stacking energy: -99.679 Base-Backbone interact. energy: -0.226 local terms energy: -101.691114 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -310.953830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.953830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.934338 (E_RNA) where: Base-Base interactions energy: -220.606 where: short stacking energy: -98.394 Base-Backbone interact. energy: 0.010 local terms energy: -91.338592 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -390.361276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.361276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.379731 (E_RNA) where: Base-Base interactions energy: -272.149 where: short stacking energy: -124.266 Base-Backbone interact. energy: -0.056 local terms energy: -118.175140 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -394.253182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.253182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.624639 (E_RNA) where: Base-Base interactions energy: -265.029 where: short stacking energy: -112.311 Base-Backbone interact. energy: -0.746 local terms energy: -128.849378 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -383.824060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.824060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.835930 (E_RNA) where: Base-Base interactions energy: -263.776 where: short stacking energy: -115.975 Base-Backbone interact. energy: 0.932 local terms energy: -120.991491 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -360.019465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.019465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.099821 (E_RNA) where: Base-Base interactions energy: -249.512 where: short stacking energy: -111.949 Base-Backbone interact. energy: -0.060 local terms energy: -110.528297 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -28.886 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: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -354.904174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.904174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.944265 (E_RNA) where: Base-Base interactions energy: -242.190 where: short stacking energy: -98.752 Base-Backbone interact. energy: -0.385 local terms energy: -112.369446 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -356.877838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.877838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.970071 (E_RNA) where: Base-Base interactions energy: -238.255 where: short stacking energy: -106.535 Base-Backbone interact. energy: -0.093 local terms energy: -118.622410 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -356.331165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.331165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.720313 (E_RNA) where: Base-Base interactions energy: -240.400 where: short stacking energy: -108.869 Base-Backbone interact. energy: -0.014 local terms energy: -116.306172 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -349.321735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.321735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.572285 (E_RNA) where: Base-Base interactions energy: -244.202 where: short stacking energy: -107.795 Base-Backbone interact. energy: -0.035 local terms energy: -105.334606 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -33.161 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: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -331.981026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.981026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.048221 (E_RNA) where: Base-Base interactions energy: -233.122 where: short stacking energy: -102.540 Base-Backbone interact. energy: -0.003 local terms energy: -98.922872 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -308.553452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.553452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.890586 (E_RNA) where: Base-Base interactions energy: -211.377 where: short stacking energy: -91.979 Base-Backbone interact. energy: -0.104 local terms energy: -97.410113 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -28.692 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: 498 Temperature: 0.900000 Total energy: -394.057247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.057247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.081412 (E_RNA) where: Base-Base interactions energy: -266.801 where: short stacking energy: -116.199 Base-Backbone interact. energy: -0.105 local terms energy: -127.175818 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -38.019 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: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -379.012857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.012857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.251186 (E_RNA) where: Base-Base interactions energy: -260.831 where: short stacking energy: -116.177 Base-Backbone interact. energy: -0.248 local terms energy: -118.172630 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -391.977854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.977854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.029681 (E_RNA) where: Base-Base interactions energy: -259.880 where: short stacking energy: -113.703 Base-Backbone interact. energy: -0.105 local terms energy: -132.044611 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -367.963074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.963074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.000738 (E_RNA) where: Base-Base interactions energy: -254.596 where: short stacking energy: -107.138 Base-Backbone interact. energy: -0.327 local terms energy: -113.076915 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -355.130985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.130985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.850674 (E_RNA) where: Base-Base interactions energy: -236.714 where: short stacking energy: -113.356 Base-Backbone interact. energy: -0.106 local terms energy: -119.030520 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -33.887 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: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -343.222428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.222428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.865188 (E_RNA) where: Base-Base interactions energy: -231.813 where: short stacking energy: -100.675 Base-Backbone interact. energy: -0.827 local terms energy: -111.225401 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -28.947 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: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -349.418672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.418672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.605505 (E_RNA) where: Base-Base interactions energy: -229.777 where: short stacking energy: -103.720 Base-Backbone interact. energy: -0.103 local terms energy: -119.725064 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -345.545866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.545866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.661406 (E_RNA) where: Base-Base interactions energy: -236.707 where: short stacking energy: -104.347 Base-Backbone interact. energy: -0.191 local terms energy: -108.763027 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -334.261379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.261379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.500323 (E_RNA) where: Base-Base interactions energy: -230.832 where: short stacking energy: -101.252 Base-Backbone interact. energy: -0.046 local terms energy: -103.621683 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -328.480951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.480951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.787296 (E_RNA) where: Base-Base interactions energy: -214.073 where: short stacking energy: -94.724 Base-Backbone interact. energy: -0.003 local terms energy: -114.711820 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -35.609 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) out arg RESULTS//1/Student-ceafe5b0_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -392.660521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.660521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.104334 (E_RNA) where: Base-Base interactions energy: -269.863 where: short stacking energy: -118.025 Base-Backbone interact. energy: -0.458 local terms energy: -122.783256 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -35.344 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: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -386.046247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.046247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.391546 (E_RNA) where: Base-Base interactions energy: -259.045 where: short stacking energy: -116.787 Base-Backbone interact. energy: -0.003 local terms energy: -127.343753 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -36.741 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: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -378.990644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.990644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.047951 (E_RNA) where: Base-Base interactions energy: -265.007 where: short stacking energy: -118.519 Base-Backbone interact. energy: -0.074 local terms energy: -113.966812 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -37.403 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: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -371.080242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.080242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.113119 (E_RNA) where: Base-Base interactions energy: -251.893 where: short stacking energy: -112.584 Base-Backbone interact. energy: -0.307 local terms energy: -118.913460 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -33.277 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: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -361.250655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.250655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.711083 (E_RNA) where: Base-Base interactions energy: -250.862 where: short stacking energy: -103.121 Base-Backbone interact. energy: -0.641 local terms energy: -110.207986 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -365.622353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.622353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.969754 (E_RNA) where: Base-Base interactions energy: -252.438 where: short stacking energy: -106.696 Base-Backbone interact. energy: -0.001 local terms energy: -113.530338 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -334.631304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.631304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.883332 (E_RNA) where: Base-Base interactions energy: -228.689 where: short stacking energy: -103.078 Base-Backbone interact. energy: -0.148 local terms energy: -106.046866 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -349.016168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.016168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.462746 (E_RNA) where: Base-Base interactions energy: -230.125 where: short stacking energy: -95.749 Base-Backbone interact. energy: -0.003 local terms energy: -119.334356 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -34.472 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: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -337.676546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.676546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.400345 (E_RNA) where: Base-Base interactions energy: -232.027 where: short stacking energy: -92.401 Base-Backbone interact. energy: -0.084 local terms energy: -106.290086 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -31.027 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: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -343.397437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.397437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.866803 (E_RNA) where: Base-Base interactions energy: -236.589 where: short stacking energy: -98.748 Base-Backbone interact. energy: -0.343 local terms energy: -106.934436 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -29.907 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -395.365687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.365687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.676325 (E_RNA) where: Base-Base interactions energy: -269.282 where: short stacking energy: -109.103 Base-Backbone interact. energy: -0.545 local terms energy: -125.849815 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -384.928349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.928349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.947904 (E_RNA) where: Base-Base interactions energy: -263.265 where: short stacking energy: -125.756 Base-Backbone interact. energy: -0.005 local terms energy: -121.678258 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -379.313497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.313497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.388000 (E_RNA) where: Base-Base interactions energy: -255.678 where: short stacking energy: -113.712 Base-Backbone interact. energy: -0.041 local terms energy: -123.668263 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -374.406730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.406730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.615884 (E_RNA) where: Base-Base interactions energy: -255.244 where: short stacking energy: -115.673 Base-Backbone interact. energy: -0.296 local terms energy: -119.076526 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -370.749425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.749425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.789964 (E_RNA) where: Base-Base interactions energy: -241.687 where: short stacking energy: -107.422 Base-Backbone interact. energy: -0.005 local terms energy: -129.097191 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -33.806 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: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -350.210121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.210121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.533115 (E_RNA) where: Base-Base interactions energy: -226.818 where: short stacking energy: -105.851 Base-Backbone interact. energy: -2.357 local terms energy: -121.358355 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -362.354055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.354055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.505545 (E_RNA) where: Base-Base interactions energy: -241.801 where: short stacking energy: -108.671 Base-Backbone interact. energy: -0.481 local terms energy: -120.222940 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -32.634 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: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -331.565880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.565880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.636805 (E_RNA) where: Base-Base interactions energy: -229.810 where: short stacking energy: -92.538 Base-Backbone interact. energy: -0.145 local terms energy: -101.682106 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -323.738162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.738162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.880109 (E_RNA) where: Base-Base interactions energy: -221.779 where: short stacking energy: -91.473 Base-Backbone interact. energy: 0.235 local terms energy: -102.336455 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -316.615470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.615470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.326305 (E_RNA) where: Base-Base interactions energy: -223.096 where: short stacking energy: -102.898 Base-Backbone interact. energy: -0.058 local terms energy: -94.172341 where: bonds (distance) C4'-P energy: -8.092 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -31.975 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -385.781441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.781441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.806309 (E_RNA) where: Base-Base interactions energy: -259.686 where: short stacking energy: -119.640 Base-Backbone interact. energy: -0.537 local terms energy: -125.583833 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -37.527 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: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -384.473049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.473049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.685628 (E_RNA) where: Base-Base interactions energy: -266.906 where: short stacking energy: -116.116 Base-Backbone interact. energy: -0.008 local terms energy: -117.771589 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -31.048 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -371.601869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.601869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.914075 (E_RNA) where: Base-Base interactions energy: -250.727 where: short stacking energy: -113.360 Base-Backbone interact. energy: -0.160 local terms energy: -121.026967 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -370.385191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.385191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.501327 (E_RNA) where: Base-Base interactions energy: -253.207 where: short stacking energy: -120.119 Base-Backbone interact. energy: -0.890 local terms energy: -116.404084 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -37.373 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: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -361.717296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.717296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.883782 (E_RNA) where: Base-Base interactions energy: -239.094 where: short stacking energy: -106.355 Base-Backbone interact. energy: -0.005 local terms energy: -122.785297 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -34.974 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: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -345.525215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.525215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.881764 (E_RNA) where: Base-Base interactions energy: -243.754 where: short stacking energy: -107.349 Base-Backbone interact. energy: -0.100 local terms energy: -102.027548 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -344.362384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.362384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.566053 (E_RNA) where: Base-Base interactions energy: -227.996 where: short stacking energy: -103.243 Base-Backbone interact. energy: -0.667 local terms energy: -115.903417 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -320.447293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.447293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.882457 (E_RNA) where: Base-Base interactions energy: -215.228 where: short stacking energy: -91.679 Base-Backbone interact. energy: -0.057 local terms energy: -105.597325 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -338.835727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.835727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.188168 (E_RNA) where: Base-Base interactions energy: -241.331 where: short stacking energy: -108.241 Base-Backbone interact. energy: -0.240 local terms energy: -97.617831 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -33.030 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: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -318.128889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.128889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.665915 (E_RNA) where: Base-Base interactions energy: -213.939 where: short stacking energy: -100.121 Base-Backbone interact. energy: -0.204 local terms energy: -104.522780 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -26.824 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) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 16341154 moves confirmed later: 18059520 all moves confirmed: 34400674 percent of confirmed moves: 4.300084 current total energy: -366.241904 recalc. total energy: -366.241904 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 16573151 moves confirmed later: 18361061 all moves confirmed: 34934212 percent of confirmed moves: 4.366777 current total energy: -344.230858 recalc. total energy: -344.230858 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 16572342 moves confirmed later: 18385809 all moves confirmed: 34958151 percent of confirmed moves: 4.369769 current total energy: -342.209306 recalc. total energy: -342.209306 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 16529685 moves confirmed later: 18367198 all moves confirmed: 34896883 percent of confirmed moves: 4.362110 current total energy: -330.616542 recalc. total energy: -330.616542 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 17007507 moves confirmed later: 19031297 all moves confirmed: 36038804 percent of confirmed moves: 4.504850 current total energy: -303.576834 recalc. total energy: -303.576834 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 17431500 moves confirmed later: 19511481 all moves confirmed: 36942981 percent of confirmed moves: 4.617873 current total energy: -269.019571 recalc. total energy: -269.019571 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 16779808 moves confirmed later: 18681876 all moves confirmed: 35461684 percent of confirmed moves: 4.432710 current total energy: -322.545480 recalc. total energy: -322.545480 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 16816213 moves confirmed later: 18716221 all moves confirmed: 35532434 percent of confirmed moves: 4.441554 current total energy: -271.066634 recalc. total energy: -271.066634 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 16731949 moves confirmed later: 18576483 all moves confirmed: 35308432 percent of confirmed moves: 4.413554 current total energy: -275.222144 recalc. total energy: -275.222144 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 16599349 moves confirmed later: 18413462 all moves confirmed: 35012811 percent of confirmed moves: 4.376601 current total energy: -270.274728 recalc. total energy: -270.274728 Time of doing 8000000 iterations: 4203.105 seconds